5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid

C11H11BrN2O3 — CID 113281134

IUPAC5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid
SMILESNC1(C(=O)Nc2ccc(Br)c(C(=O)O)c2)CC1
InChIInChI=1S/C11H11BrN2O3/c12-8-2-1-6(5-7(8)9(15)16)14-10(17)11(13)3-4-11/h1-2,5H,3-4,13H2,(H,14,17)(H,15,16)
InChIKeyIWKZCDYJMSRSOV-UHFFFAOYSA-N
MW299.12 g/mol
LogP1.58
Rot. Bonds3

About 5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid

5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid (PubChem CID 113281134) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is 5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid.

Molecular Properties

Compound Name5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid
PubChem CID113281134
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid
SMILESNC1(C(=O)Nc2ccc(Br)c(C(=O)O)c2)CC1
InChIInChI=1S/C11H11BrN2O3/c12-8-2-1-6(5-7(8)9(15)16)14-10(17)11(13)3-4-11/h1-2,5H,3-4,13H2,(H,14,17)(H,15,16)
InChIKeyIWKZCDYJMSRSOV-UHFFFAOYSA-N
XLogP1.58
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1-aminocyclopropanecarbonyl)amino]-2-chlorobenzoic acid
CID 65464876
5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid
CID 115448782
1-amino-N-(4-bromo-3-methylphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119673461
1-amino-N-(4-bromo-3-methylphenyl)cyclopentane-1-carboxamide
CID 54925430
1-amino-N-(4-bromo-3-fluorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119280057
1-amino-N-(4-bromo-3-fluorophenyl)cyclohexane-1-carboxamide
CID 65436937
5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
CID 115294923
1-amino-N-(3-bromo-4-fluorophenyl)cyclobutane-1-carboxamide
CID 104778247
4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide
CID 113280837
1-amino-N-(3-bromo-4-fluorophenyl)cyclohexane-1-carboxamide
CID 115733761
4-[(1-aminocyclopentanecarbonyl)amino]-2-methoxybenzoic acid
CID 107208023
1-amino-N-(2,5-dibromophenyl)cyclopropane-1-carboxamide
CID 65465089

Frequently Asked Questions

What is the IUPAC name of 5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid?
The IUPAC name of 5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid (CID 113281134) is 5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid.
What is the SMILES notation for 5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid?
The canonical SMILES for 5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid is NC1(C(=O)Nc2ccc(Br)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid?
The InChIKey is IWKZCDYJMSRSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c12-8-2-1-6(5-7(8)9(15)16)14-10(17)11(13)3-4-11/h1-2,5H,3-4,13H2,(H,14,17)(H,15,16).
What are the key properties of 5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid?
5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid has a molecular weight of 299.12 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid is sourced from PubChem (CID 113281134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).