3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid

C13H15BrN2O3 — CID 107813555

IUPAC3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid
SMILESNC1CCCC1C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H15BrN2O3/c14-9-5-4-7(13(18)19)6-11(9)16-12(17)8-2-1-3-10(8)15/h4-6,8,10H,1-3,15H2,(H,16,17)(H,18,19)
InChIKeyRHYGKTWKLADVMW-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.21
Rot. Bonds3

About 3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid

3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid (PubChem CID 107813555) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid
PubChem CID107813555
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid
SMILESNC1CCCC1C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H15BrN2O3/c14-9-5-4-7(13(18)19)6-11(9)16-12(17)8-2-1-3-10(8)15/h4-6,8,10H,1-3,15H2,(H,16,17)(H,18,19)
InChIKeyRHYGKTWKLADVMW-UHFFFAOYSA-N
XLogP2.21
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid
CID 107265105
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
3-[(2-aminocyclohexanecarbonyl)amino]-4-fluorobenzoic acid
CID 64823949
3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid
CID 107812376
3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid
CID 114003825
2-[(2-aminocyclopentanecarbonyl)amino]-4-fluorobenzoic acid
CID 64822060
2-amino-N-(3-bromo-2-hydroxyphenyl)cycloheptane-1-carboxamide
CID 81496913
4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
CID 107812525
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid
CID 107813397
2-amino-N-(2-hydroxyphenyl)cyclopentane-1-carboxamide
CID 64852235
2-amino-N-(5-bromo-2-fluorophenyl)cyclohexane-1-carboxamide
CID 64824097

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid?
The IUPAC name of 3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid (CID 107813555) is 3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid is NC1CCCC1C(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid?
The InChIKey is RHYGKTWKLADVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-5-4-7(13(18)19)6-11(9)16-12(17)8-2-1-3-10(8)15/h4-6,8,10H,1-3,15H2,(H,16,17)(H,18,19).
What are the key properties of 3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid?
3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid has a molecular weight of 327.18 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid is sourced from PubChem (CID 107813555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).