1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid

C15H17BrClNO3 — CID 107986460

IUPAC1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1ccc(Cl)cc1Br
InChIInChI=1S/C15H17BrClNO3/c16-12-9-10(17)5-6-11(12)13(19)18-15(14(20)21)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,18,19)(H,20,21)
InChIKeyRQXMIKCDUCNBCH-UHFFFAOYSA-N
MW374.66 g/mol
LogP4.01
Rot. Bonds3

About 1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid

1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 107986460) has the molecular formula C15H17BrClNO3 and a molecular weight of 374.66 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
PubChem CID107986460
Molecular FormulaC15H17BrClNO3
Molecular Weight374.66 g/mol
Exact Mass373.01
IUPAC Name1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1ccc(Cl)cc1Br
InChIInChI=1S/C15H17BrClNO3/c16-12-9-10(17)5-6-11(12)13(19)18-15(14(20)21)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,18,19)(H,20,21)
InChIKeyRQXMIKCDUCNBCH-UHFFFAOYSA-N
XLogP4.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dichlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329570
1-[(4-chloro-2-methoxybenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158312
2-bromo-4-chloro-N-(1-methylcyclopropyl)benzamide
CID 103765307
1-[(4-bromo-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329492
1-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 81280606
1-[(2,4-difluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 24708713
1-[(2,4-difluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329545
1-[(5-chloro-2-iodobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 103925830
N-(1-carbamoylcyclohexyl)-2,5-dichlorobenzamide
CID 78903583
1-[(4-fluoro-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107013377
1-[(3,5-dichloro-1H-indole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176792
4-chloro-2-methoxy-N-[1-(methylcarbamoyl)cyclohexyl]benzamide
CID 118780861

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid (CID 107986460) is 1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCCC1)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is RQXMIKCDUCNBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO3/c16-12-9-10(17)5-6-11(12)13(19)18-15(14(20)21)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H,18,19)(H,20,21).
What are the key properties of 1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid?
1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 374.66 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 107986460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).