3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid

C12H13BrN2O3 — CID 107813532

IUPAC3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid
SMILESNCC1(C(=O)Nc2cc(C(=O)O)ccc2Br)CC1
InChIInChI=1S/C12H13BrN2O3/c13-8-2-1-7(10(16)17)5-9(8)15-11(18)12(6-14)3-4-12/h1-2,5H,3-4,6,14H2,(H,15,18)(H,16,17)
InChIKeyATXGRZLEJRQXJC-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.82
Rot. Bonds4

About 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid

3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid (PubChem CID 107813532) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid
PubChem CID107813532
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid
SMILESNCC1(C(=O)Nc2cc(C(=O)O)ccc2Br)CC1
InChIInChI=1S/C12H13BrN2O3/c13-8-2-1-7(10(16)17)5-9(8)15-11(18)12(6-14)3-4-12/h1-2,5H,3-4,6,14H2,(H,15,18)(H,16,17)
InChIKeyATXGRZLEJRQXJC-UHFFFAOYSA-N
XLogP1.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid
CID 115453354
3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid
CID 107813502
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
CID 115447773
1-(aminomethyl)-N-(2-bromo-5-methylphenyl)cyclopentane-1-carboxamide
CID 82757222
1-(aminomethyl)-N-(2-bromo-5-methylphenyl)cyclobutane-1-carboxamide
CID 82756642
3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid
CID 107813404
1-(aminomethyl)-N-(2-bromo-5-fluorophenyl)cycloheptane-1-carboxamide
CID 107625627
1-(aminomethyl)-N-(2,5-dibromophenyl)-4-methylcyclohexane-1-carboxamide
CID 115441642
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid
CID 107813469
1-(aminomethyl)-N-(2-bromophenyl)cyclohexane-1-carboxamide
CID 113309812
1-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)cyclopropane-1-carboxamide
CID 115453581

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid?
The IUPAC name of 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid (CID 107813532) is 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid is NCC1(C(=O)Nc2cc(C(=O)O)ccc2Br)CC1.
What is the InChIKey of 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid?
The InChIKey is ATXGRZLEJRQXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-8-2-1-7(10(16)17)5-9(8)15-11(18)12(6-14)3-4-12/h1-2,5H,3-4,6,14H2,(H,15,18)(H,16,17).
What are the key properties of 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid?
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid has a molecular weight of 313.15 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid is sourced from PubChem (CID 107813532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).