3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid

C12H13BrN2O3 — CID 107813502

IUPAC3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid
SMILESNC1(C(=O)Nc2cc(C(=O)O)ccc2Br)CCC1
InChIInChI=1S/C12H13BrN2O3/c13-8-3-2-7(10(16)17)6-9(8)15-11(18)12(14)4-1-5-12/h2-3,6H,1,4-5,14H2,(H,15,18)(H,16,17)
InChIKeyDAFJEMSMYABOPO-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.97
Rot. Bonds3

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

3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid (PubChem CID 107813502) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid
PubChem CID107813502
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid
SMILESNC1(C(=O)Nc2cc(C(=O)O)ccc2Br)CCC1
InChIInChI=1S/C12H13BrN2O3/c13-8-3-2-7(10(16)17)6-9(8)15-11(18)12(14)4-1-5-12/h2-3,6H,1,4-5,14H2,(H,15,18)(H,16,17)
InChIKeyDAFJEMSMYABOPO-UHFFFAOYSA-N
XLogP1.97
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid
CID 107813404
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid
CID 107813532
1-amino-N-(2-bromo-5-methylphenyl)cyclopentane-1-carboxamide
CID 82757304
1-amino-N-(2,5-dibromophenyl)cyclopropane-1-carboxamide
CID 65465089
3-[(1-aminocyclohexanecarbonyl)amino]-4-methoxybenzoic acid
CID 63744800
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
1-amino-N-(2,4-dibromophenyl)cyclohexane-1-carboxamide
CID 43702659
3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
3-[(1-aminocyclohexanecarbonyl)amino]benzoic acid
CID 61157848
1-amino-N-(5-bromo-2-methylphenyl)cyclobutane-1-carboxamide
CID 81179728
2-[(1-aminocyclobutanecarbonyl)amino]-4-chlorobenzoic acid
CID 81171627

Frequently Asked Questions

What is the IUPAC name of 3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid?
The IUPAC name of 3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid (CID 107813502) is 3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid is NC1(C(=O)Nc2cc(C(=O)O)ccc2Br)CCC1.
What is the InChIKey of 3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid?
The InChIKey is DAFJEMSMYABOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-8-3-2-7(10(16)17)6-9(8)15-11(18)12(14)4-1-5-12/h2-3,6H,1,4-5,14H2,(H,15,18)(H,16,17).
What are the key properties of 3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid?
3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid has a molecular weight of 313.15 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid is sourced from PubChem (CID 107813502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).