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;methane;selenium dioxide

C80H85Br5N10O12Se — CID 159153732

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;methane;selenium dioxide
SMILESC.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.Nc1ccccc1Br.O=C(O)c1ccnc2c(Br)cccc12.O=Cc1ccnc2c(Br)cccc12.O=[Se]=O
InChIInChI=1S/C19H23N3O3.C11H9BrN2O.C10H6BrNO2.C10H6BrNO.C10H8BrN.C9H17NO2.C6H6BrN.C4H6O.CH4.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;1-13-11(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;1-7(2)6-10-8(11)12-9(3,4)5;7-5-3-1-2-4-6(5)8;1-3-4(2)5;;1-3-2/h6-10H,1,11H2,2-5H3,(H,20,23)(H,22,24);2-6H,1H3,(H,13,15);1-5H,(H,13,14);1-6H;2-6H,1H3;1,6H2,2-5H3,(H,10,11);1-4H,8H2;3H,1H2,2H3;1H4;
InChIKeyKJPXSFVNVRPTTJ-UHFFFAOYSA-N
MW1857.10 g/mol
LogP19.20
Rot. Bonds10

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;methane;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;methane;selenium dioxide (PubChem CID 159153732) has the molecular formula C80H85Br5N10O12Se and a molecular weight of 1857.10 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;methane;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;methane;selenium dioxide
PubChem CID159153732
Molecular FormulaC80H85Br5N10O12Se
Molecular Weight1857.10 g/mol
Exact Mass1852.14
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;methane;selenium dioxide
SMILESC.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.Nc1ccccc1Br.O=C(O)c1ccnc2c(Br)cccc12.O=Cc1ccnc2c(Br)cccc12.O=[Se]=O
InChIInChI=1S/C19H23N3O3.C11H9BrN2O.C10H6BrNO2.C10H6BrNO.C10H8BrN.C9H17NO2.C6H6BrN.C4H6O.CH4.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;1-13-11(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;1-7(2)6-10-8(11)12-9(3,4)5;7-5-3-1-2-4-6(5)8;1-3-4(2)5;;1-3-2/h6-10H,1,11H2,2-5H3,(H,20,23)(H,22,24);2-6H,1H3,(H,13,15);1-5H,(H,13,14);1-6H;2-6H,1H3;1,6H2,2-5H3,(H,10,11);1-4H,8H2;3H,1H2,2H3;1H4;
InChIKeyKJPXSFVNVRPTTJ-UHFFFAOYSA-N
XLogP19.20
TPSA330.91 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001857.10
LogP ≤ 519.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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'}

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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;methane;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;methane;selenium dioxide (CID 159153732) 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;methane;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;methane;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;methane;selenium dioxide is C.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.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;methane;selenium dioxide?
The InChIKey is KJPXSFVNVRPTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C11H9BrN2O.C10H6BrNO2.C10H6BrNO.C10H8BrN.C9H17NO2.C6H6BrN.C4H6O.CH4.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;1-13-11(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;1-7(2)6-10-8(11)12-9(3,4)5;7-5-3-1-2-4-6(5)8;1-3-4(2)5;;1-3-2/h6-10H,1,11H2,2-5H3,(H,20,23)(H,22,24);2-6H,1H3,(H,13,15);1-5H,(H,13,14);1-6H;2-6H,1H3;1,6H2,2-5H3,(H,10,11);1-4H,8H2;3H,1H2,2H3;1H4;.
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;methane;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;methane;selenium dioxide has a molecular weight of 1857.10 g/mol, XLogP of 19.20, 10 rotatable bonds, 6 hydrogen bond donors, and 17 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;methane;selenium dioxide is sourced from PubChem (CID 159153732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).