4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide

C61H51Br5ClN11O9 — CID 157312592

IUPAC4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide
SMILESCCOC(=O)c1c[nH]c2ccc(Br)cc2c1=O.CNc1c(C(N)=O)cnc2ccc(Br)cc12.CNc1c(C(N)=O)cnc2ccc(C)cc12.NC(=O)c1cnc2ccc(Br)cc2c1Cl.Nc1ccc(Br)cc1.O=C(O)c1c[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C12H10BrNO3.C12H13N3O.C11H10BrN3O.C10H6BrClN2O.C10H6BrNO3.C6H6BrN/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15;1-7-3-4-10-8(5-7)11(14-2)9(6-15-10)12(13)16;1-14-10-7-4-6(12)2-3-9(7)15-5-8(10)11(13)16;11-5-1-2-8-6(3-5)9(12)7(4-14-8)10(13)15;11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15;7-5-1-3-6(8)4-2-5/h3-6H,2H2,1H3,(H,14,15);3-6H,1-2H3,(H2,13,16)(H,14,15);2-5H,1H3,(H2,13,16)(H,14,15);1-4H,(H2,13,15);1-4H,(H,12,13)(H,14,15);1-4H,8H2
InChIKeyBDFGHTCCMNFPOW-UHFFFAOYSA-N
MW1517.12 g/mol
LogP13.06
Rot. Bonds8

About 4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide

4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide (PubChem CID 157312592) has the molecular formula C61H51Br5ClN11O9 and a molecular weight of 1517.12 g/mol. Its IUPAC name is 4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide
PubChem CID157312592
Molecular FormulaC61H51Br5ClN11O9
Molecular Weight1517.12 g/mol
Exact Mass1510.95
IUPAC Name4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide
SMILESCCOC(=O)c1c[nH]c2ccc(Br)cc2c1=O.CNc1c(C(N)=O)cnc2ccc(Br)cc12.CNc1c(C(N)=O)cnc2ccc(C)cc12.NC(=O)c1cnc2ccc(Br)cc2c1Cl.Nc1ccc(Br)cc1.O=C(O)c1c[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C12H10BrNO3.C12H13N3O.C11H10BrN3O.C10H6BrClN2O.C10H6BrNO3.C6H6BrN/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15;1-7-3-4-10-8(5-7)11(14-2)9(6-15-10)12(13)16;1-14-10-7-4-6(12)2-3-9(7)15-5-8(10)11(13)16;11-5-1-2-8-6(3-5)9(12)7(4-14-8)10(13)15;11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15;7-5-1-3-6(8)4-2-5/h3-6H,2H2,1H3,(H,14,15);3-6H,1-2H3,(H2,13,16)(H,14,15);2-5H,1H3,(H2,13,16)(H,14,15);1-4H,(H2,13,15);1-4H,(H,12,13)(H,14,15);1-4H,8H2
InChIKeyBDFGHTCCMNFPOW-UHFFFAOYSA-N
XLogP13.06
TPSA347.34 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001517.12
LogP ≤ 513.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide?
The IUPAC name of 4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide (CID 157312592) is 4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide.
What is the SMILES notation for 4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide?
The canonical SMILES for 4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide is CCOC(=O)c1c[nH]c2ccc(Br)cc2c1=O.CNc1c(C(N)=O)cnc2ccc(Br)cc12.CNc1c(C(N)=O)cnc2ccc(C)cc12.NC(=O)c1cnc2ccc(Br)cc2c1Cl.Nc1ccc(Br)cc1.O=C(O)c1c[nH]c2ccc(Br)cc2c1=O.
What is the InChIKey of 4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide?
The InChIKey is BDFGHTCCMNFPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3.C12H13N3O.C11H10BrN3O.C10H6BrClN2O.C10H6BrNO3.C6H6BrN/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15;1-7-3-4-10-8(5-7)11(14-2)9(6-15-10)12(13)16;1-14-10-7-4-6(12)2-3-9(7)15-5-8(10)11(13)16;11-5-1-2-8-6(3-5)9(12)7(4-14-8)10(13)15;11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15;7-5-1-3-6(8)4-2-5/h3-6H,2H2,1H3,(H,14,15);3-6H,1-2H3,(H2,13,16)(H,14,15);2-5H,1H3,(H2,13,16)(H,14,15);1-4H,(H2,13,15);1-4H,(H,12,13)(H,14,15);1-4H,8H2.
What are the key properties of 4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide?
4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide has a molecular weight of 1517.12 g/mol, XLogP of 13.06, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;6-bromo-4-chloroquinoline-3-carboxamide;6-bromo-4-(methylamino)quinoline-3-carboxamide;6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate;6-methyl-4-(methylamino)quinoline-3-carboxamide is sourced from PubChem (CID 157312592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).