2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide

C103H107BBr5Cl3N18O14Se — CID 159998042

IUPAC2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide
SMILESC=C(C)CNC(=O)OC(C)(C)C.C=C(CNC(=O)OC(C)(C)C)c1cccc2c(C(=O)NC)ccnc12.C=CC(C)=O.CNC(=O)c1ccnc2c(Br)cccc12.Cc1ccnc2c(Br)cccc12.Cc1ncc(-c2cc(Cl)ncn2)cn1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(Cl)ncn1.Nc1ccccc1Br.O=C(O)c1ccnc2c(Br)cccc12.O=Cc1ccnc2c(Br)cccc12.O=[Se]=O
InChIInChI=1S/C19H23N3O3.C11H17BN2O2.C11H9BrN2O.C10H6BrNO2.C10H6BrNO.C10H8BrN.C9H7ClN4.C9H17NO2.C6H6BrN.C4H2Cl2N2.C4H6O.O2Se/c1-12(11-22-18(24)25-19(2,3)4)13-7-6-8-14-15(17(23)20-5)9-10-21-16(13)14;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;1-13-11(15)8-5-6-14-10-7(8)3-2-4-9(10)12;11-8-3-1-2-6-7(10(13)14)4-5-12-9(6)8;11-9-3-1-2-8-7(6-13)4-5-12-10(8)9;1-7-5-6-12-10-8(7)3-2-4-9(10)11;1-6-11-3-7(4-12-6)8-2-9(10)14-5-13-8;1-7(2)6-10-8(11)12-9(3,4)5;7-5-3-1-2-4-6(5)8;5-3-1-4(6)8-2-7-3;1-3-4(2)5;1-3-2/h6-10H,1,11H2,2-5H3,(H,20,23)(H,22,24);6-7H,1-5H3;2-6H,1H3,(H,13,15);1-5H,(H,13,14);1-6H;2-6H,1H3;2-5H,1H3;1,6H2,2-5H3,(H,10,11);1-4H,8H2;1-2H;3H,1H2,2H3;
InChIKeyOHUKISSJYWRARK-UHFFFAOYSA-N
MW2416.75 g/mol
LogP23.32
Rot. Bonds12

About 2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide

2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide (PubChem CID 159998042) has the molecular formula C103H107BBr5Cl3N18O14Se and a molecular weight of 2416.75 g/mol. Its IUPAC name is 2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide.

Molecular Properties

Compound Name2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide
PubChem CID159998042
Molecular FormulaC103H107BBr5Cl3N18O14Se
Molecular Weight2416.75 g/mol
Exact Mass2410.25
IUPAC Name2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide
SMILESC=C(C)CNC(=O)OC(C)(C)C.C=C(CNC(=O)OC(C)(C)C)c1cccc2c(C(=O)NC)ccnc12.C=CC(C)=O.CNC(=O)c1ccnc2c(Br)cccc12.Cc1ccnc2c(Br)cccc12.Cc1ncc(-c2cc(Cl)ncn2)cn1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(Cl)ncn1.Nc1ccccc1Br.O=C(O)c1ccnc2c(Br)cccc12.O=Cc1ccnc2c(Br)cccc12.O=[Se]=O
InChIInChI=1S/C19H23N3O3.C11H17BN2O2.C11H9BrN2O.C10H6BrNO2.C10H6BrNO.C10H8BrN.C9H7ClN4.C9H17NO2.C6H6BrN.C4H2Cl2N2.C4H6O.O2Se/c1-12(11-22-18(24)25-19(2,3)4)13-7-6-8-14-15(17(23)20-5)9-10-21-16(13)14;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;1-13-11(15)8-5-6-14-10-7(8)3-2-4-9(10)12;11-8-3-1-2-6-7(10(13)14)4-5-12-9(6)8;11-9-3-1-2-8-7(6-13)4-5-12-10(8)9;1-7-5-6-12-10-8(7)3-2-4-9(10)11;1-6-11-3-7(4-12-6)8-2-9(10)14-5-13-8;1-7(2)6-10-8(11)12-9(3,4)5;7-5-3-1-2-4-6(5)8;5-3-1-4(6)8-2-7-3;1-3-4(2)5;1-3-2/h6-10H,1,11H2,2-5H3,(H,20,23)(H,22,24);6-7H,1-5H3;2-6H,1H3,(H,13,15);1-5H,(H,13,14);1-6H;2-6H,1H3;2-5H,1H3;1,6H2,2-5H3,(H,10,11);1-4H,8H2;1-2H;3H,1H2,2H3;
InChIKeyOHUKISSJYWRARK-UHFFFAOYSA-N
XLogP23.32
TPSA452.49 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds12
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002416.75
LogP ≤ 523.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide?
The IUPAC name of 2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide (CID 159998042) is 2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide.
What is the SMILES notation for 2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide?
The canonical SMILES for 2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide is C=C(C)CNC(=O)OC(C)(C)C.C=C(CNC(=O)OC(C)(C)C)c1cccc2c(C(=O)NC)ccnc12.C=CC(C)=O.CNC(=O)c1ccnc2c(Br)cccc12.Cc1ccnc2c(Br)cccc12.Cc1ncc(-c2cc(Cl)ncn2)cn1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(Cl)ncn1.Nc1ccccc1Br.O=C(O)c1ccnc2c(Br)cccc12.O=Cc1ccnc2c(Br)cccc12.O=[Se]=O.
What is the InChIKey of 2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide?
The InChIKey is OHUKISSJYWRARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C11H17BN2O2.C11H9BrN2O.C10H6BrNO2.C10H6BrNO.C10H8BrN.C9H7ClN4.C9H17NO2.C6H6BrN.C4H2Cl2N2.C4H6O.O2Se/c1-12(11-22-18(24)25-19(2,3)4)13-7-6-8-14-15(17(23)20-5)9-10-21-16(13)14;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;1-13-11(15)8-5-6-14-10-7(8)3-2-4-9(10)12;11-8-3-1-2-6-7(10(13)14)4-5-12-9(6)8;11-9-3-1-2-8-7(6-13)4-5-12-10(8)9;1-7-5-6-12-10-8(7)3-2-4-9(10)11;1-6-11-3-7(4-12-6)8-2-9(10)14-5-13-8;1-7(2)6-10-8(11)12-9(3,4)5;7-5-3-1-2-4-6(5)8;5-3-1-4(6)8-2-7-3;1-3-4(2)5;1-3-2/h6-10H,1,11H2,2-5H3,(H,20,23)(H,22,24);6-7H,1-5H3;2-6H,1H3,(H,13,15);1-5H,(H,13,14);1-6H;2-6H,1H3;2-5H,1H3;1,6H2,2-5H3,(H,10,11);1-4H,8H2;1-2H;3H,1H2,2H3;.
What are the key properties of 2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide?
2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide has a molecular weight of 2416.75 g/mol, XLogP of 23.32, 12 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoaniline;8-bromo-4-methylquinoline;8-bromo-N-methylquinoline-4-carboxamide;8-bromoquinoline-4-carbaldehyde;8-bromoquinoline-4-carboxylic acid;but-3-en-2-one;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;tert-butyl N-(2-methylprop-2-enyl)carbamate;4-chloro-6-(2-methylpyrimidin-5-yl)pyrimidine;4,6-dichloropyrimidine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;selenium dioxide is sourced from PubChem (CID 159998042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).