2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid

C14H17BrN2O3 — CID 63046627

IUPAC2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid
SMILESNC1CCCC(C(=O)Nc2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c15-9-4-5-12(11(7-9)14(19)20)17-13(18)8-2-1-3-10(16)6-8/h4-5,7-8,10H,1-3,6,16H2,(H,17,18)(H,19,20)
InChIKeyDYPRUJFTUBGGNN-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.60
Rot. Bonds3

About 2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid

2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid (PubChem CID 63046627) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid.

Molecular Properties

Compound Name2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid
PubChem CID63046627
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid
SMILESNC1CCCC(C(=O)Nc2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C14H17BrN2O3/c15-9-4-5-12(11(7-9)14(19)20)17-13(18)8-2-1-3-10(16)6-8/h4-5,7-8,10H,1-3,6,16H2,(H,17,18)(H,19,20)
InChIKeyDYPRUJFTUBGGNN-UHFFFAOYSA-N
XLogP2.60
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
2-[(3-aminocyclohexanecarbonyl)amino]-5-fluorobenzoic acid
CID 63047302
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
3-amino-N-(4-bromo-2-methylphenyl)cyclohexane-1-carboxamide
CID 63042143
2-[(3-aminocyclohexanecarbonyl)amino]-4-chlorobenzoic acid
CID 63046093
5-bromo-2-[[(3S)-piperidine-3-carbonyl]amino]benzoic acid
CID 81141287
3-amino-N-(2-bromo-4-fluorophenyl)cyclohexane-1-carboxamide
CID 55147503
3-amino-N-(5-bromo-2-morpholin-4-ylphenyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119833773
2-[(3-aminocyclohexanecarbonyl)amino]-4-methoxybenzoic acid
CID 115411606
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
5-bromo-2-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 83191690
3-[(4-bromo-2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788537

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid?
The IUPAC name of 2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid (CID 63046627) is 2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid.
What is the SMILES notation for 2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid?
The canonical SMILES for 2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid is NC1CCCC(C(=O)Nc2ccc(Br)cc2C(=O)O)C1.
What is the InChIKey of 2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid?
The InChIKey is DYPRUJFTUBGGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-9-4-5-12(11(7-9)14(19)20)17-13(18)8-2-1-3-10(16)6-8/h4-5,7-8,10H,1-3,6,16H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid?
2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid is sourced from PubChem (CID 63046627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).