3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid

C15H12BrNO3 — CID 115165495

IUPAC3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid
SMILESCN(C(=O)c1cccc(C(=O)O)c1)c1cccc(Br)c1
InChIInChI=1S/C15H12BrNO3/c1-17(13-7-3-6-12(16)9-13)14(18)10-4-2-5-11(8-10)15(19)20/h2-9H,1H3,(H,19,20)
InChIKeyPTDRPKMFQCRXKD-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.42
Rot. Bonds3

About 3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid

3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid (PubChem CID 115165495) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid
PubChem CID115165495
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid
SMILESCN(C(=O)c1cccc(C(=O)O)c1)c1cccc(Br)c1
InChIInChI=1S/C15H12BrNO3/c1-17(13-7-3-6-12(16)9-13)14(18)10-4-2-5-11(8-10)15(19)20/h2-9H,1H3,(H,19,20)
InChIKeyPTDRPKMFQCRXKD-UHFFFAOYSA-N
XLogP3.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-aminophenyl)-3-bromo-N-methylbenzamide
CID 61296754
4-amino-N-(3-bromophenyl)-N-methylbenzamide
CID 82094901
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
3-bromo-N-(4-hydroxyphenyl)-N-methylbenzamide
CID 28739345
3-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 47407969
3-bromo-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 47314027
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
3-bromobenzoic acid;ethane
CID 143530590
N-(3-bromophenyl)-N-methylcarbamoyl bromide
CID 115193496
N-(3-bromophenyl)-N,2,2-trimethylpropanamide
CID 172560742
N-methyl-N-[3-(N-methylanilino)phenyl]benzamide
CID 129066255
N-(3-bromophenyl)-N-methylprop-2-ynamide
CID 130659155

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid (CID 115165495) is 3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid is CN(C(=O)c1cccc(C(=O)O)c1)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid?
The InChIKey is PTDRPKMFQCRXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-17(13-7-3-6-12(16)9-13)14(18)10-4-2-5-11(8-10)15(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid?
3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid has a molecular weight of 334.17 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)-methylcarbamoyl]benzoic acid is sourced from PubChem (CID 115165495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).