2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane

C74H65Cl8I3N16O10 — CID 158643711

IUPAC2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane
SMILESCC.Nc1c(Cl)cc(I)cc1C(=O)O.Nc1c(Cl)cc(I)cc1C=O.Nc1c(Cl)cc(I)cc1CO.Nc1c(Cl)cccc1C(=O)O.[C-]#[N+]c1cc(Cl)c(N)c(C=O)c1.[C-]#[N+]c1cc(Cl)c2nc(Cl)c(-c3nc(C)no3)cc2c1.[C-]#[N+]c1cc(Cl)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIInChI=1S/C23H25ClN6O2.C13H6Cl2N4O.C8H5ClN2O.C7H5ClINO2.C7H7ClINO.C7H5ClINO.C7H6ClNO2.C2H6/c1-14-26-23(32-29-14)19-11-15-10-18(25-2)12-20(24)21(15)28-22(19)30-7-5-16(6-8-30)27-17-4-3-9-31-13-17;1-6-17-13(20-19-6)9-4-7-3-8(16-2)5-10(14)11(7)18-12(9)15;1-11-6-2-5(4-12)8(10)7(9)3-6;8-5-2-3(9)1-4(6(5)10)7(11)12;2*8-6-2-5(9)1-4(3-11)7(6)10;8-5-3-1-2-4(6(5)9)7(10)11;1-2/h10-12,16-17,27H,3-9,13H2,1H3;3-5H,1H3;2-4H,10H2;1-2H,10H2,(H,11,12);1-2,11H,3,10H2;1-3H,10H2;1-3H,9H2,(H,10,11);1-2H3/t17-;;;;;;;/m1......./s1
InChIKeyIARXRPSUKCHJEY-AGILVVPJSA-N
MW2002.77 g/mol
LogP20.50
Rot. Bonds10

About 2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane

2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane (PubChem CID 158643711) has the molecular formula C74H65Cl8I3N16O10 and a molecular weight of 2002.77 g/mol. Its IUPAC name is 2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane.

Molecular Properties

Compound Name2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane
PubChem CID158643711
Molecular FormulaC74H65Cl8I3N16O10
Molecular Weight2002.77 g/mol
Exact Mass1997.97
IUPAC Name2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane
SMILESCC.Nc1c(Cl)cc(I)cc1C(=O)O.Nc1c(Cl)cc(I)cc1C=O.Nc1c(Cl)cc(I)cc1CO.Nc1c(Cl)cccc1C(=O)O.[C-]#[N+]c1cc(Cl)c(N)c(C=O)c1.[C-]#[N+]c1cc(Cl)c2nc(Cl)c(-c3nc(C)no3)cc2c1.[C-]#[N+]c1cc(Cl)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIInChI=1S/C23H25ClN6O2.C13H6Cl2N4O.C8H5ClN2O.C7H5ClINO2.C7H7ClINO.C7H5ClINO.C7H6ClNO2.C2H6/c1-14-26-23(32-29-14)19-11-15-10-18(25-2)12-20(24)21(15)28-22(19)30-7-5-16(6-8-30)27-17-4-3-9-31-13-17;1-6-17-13(20-19-6)9-4-7-3-8(16-2)5-10(14)11(7)18-12(9)15;1-11-6-2-5(4-12)8(10)7(9)3-6;8-5-2-3(9)1-4(6(5)10)7(11)12;2*8-6-2-5(9)1-4(3-11)7(6)10;8-5-3-1-2-4(6(5)9)7(10)11;1-2/h10-12,16-17,27H,3-9,13H2,1H3;3-5H,1H3;2-4H,10H2;1-2H,10H2,(H,11,12);1-2,11H,3,10H2;1-3H,10H2;1-3H,9H2,(H,10,11);1-2H3/t17-;;;;;;;/m1......./s1
InChIKeyIARXRPSUKCHJEY-AGILVVPJSA-N
XLogP20.50
TPSA400.27 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002002.77
LogP ≤ 520.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane?
The IUPAC name of 2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane (CID 158643711) is 2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane.
What is the SMILES notation for 2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane?
The canonical SMILES for 2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane is CC.Nc1c(Cl)cc(I)cc1C(=O)O.Nc1c(Cl)cc(I)cc1C=O.Nc1c(Cl)cc(I)cc1CO.Nc1c(Cl)cccc1C(=O)O.[C-]#[N+]c1cc(Cl)c(N)c(C=O)c1.[C-]#[N+]c1cc(Cl)c2nc(Cl)c(-c3nc(C)no3)cc2c1.[C-]#[N+]c1cc(Cl)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1.
What is the InChIKey of 2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane?
The InChIKey is IARXRPSUKCHJEY-AGILVVPJSA-N. The full InChI is InChI=1S/C23H25ClN6O2.C13H6Cl2N4O.C8H5ClN2O.C7H5ClINO2.C7H7ClINO.C7H5ClINO.C7H6ClNO2.C2H6/c1-14-26-23(32-29-14)19-11-15-10-18(25-2)12-20(24)21(15)28-22(19)30-7-5-16(6-8-30)27-17-4-3-9-31-13-17;1-6-17-13(20-19-6)9-4-7-3-8(16-2)5-10(14)11(7)18-12(9)15;1-11-6-2-5(4-12)8(10)7(9)3-6;8-5-2-3(9)1-4(6(5)10)7(11)12;2*8-6-2-5(9)1-4(3-11)7(6)10;8-5-3-1-2-4(6(5)9)7(10)11;1-2/h10-12,16-17,27H,3-9,13H2,1H3;3-5H,1H3;2-4H,10H2;1-2H,10H2,(H,11,12);1-2,11H,3,10H2;1-3H,10H2;1-3H,9H2,(H,10,11);1-2H3/t17-;;;;;;;/m1......./s1.
What are the key properties of 2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane?
2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane has a molecular weight of 2002.77 g/mol, XLogP of 20.50, 10 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chlorobenzoic acid;2-amino-3-chloro-5-iodobenzaldehyde;2-amino-3-chloro-5-iodobenzoic acid;(2-amino-3-chloro-5-iodophenyl)methanol;2-amino-3-chloro-5-isocyanobenzaldehyde;1-[8-chloro-6-isocyano-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine;5-(2,8-dichloro-6-isocyanoquinolin-3-yl)-3-methyl-1,2,4-oxadiazole;ethane is sourced from PubChem (CID 158643711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).