4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid

C14H12BrN3O3 — CID 107813940

IUPAC4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1cccnc1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H12BrN3O3/c15-11-4-3-10(13(19)20)6-12(11)18-14(21)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H,19,20)(H2,17,18,21)
InChIKeyDFLZFOMKVKBYSE-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.86
Rot. Bonds4

About 4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid

4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 107813940) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID107813940
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1cccnc1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H12BrN3O3/c15-11-4-3-10(13(19)20)6-12(11)18-14(21)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H,19,20)(H2,17,18,21)
InChIKeyDFLZFOMKVKBYSE-UHFFFAOYSA-N
XLogP2.86
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
2-[2-(pyridin-3-ylmethylcarbamoylamino)phenyl]acetic acid
CID 62534222
N'-(2-bromo-5-methylphenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 75435023
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 62948416
1-(5-bromo-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 47326377
1-(2-aminophenyl)-3-(pyridin-3-ylmethyl)urea
CID 67416886
1-(2-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 4118863
4-methoxy-N,N-dimethyl-3-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 60543450
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125736

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid (CID 107813940) is 4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1cccnc1)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is DFLZFOMKVKBYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-11-4-3-10(13(19)20)6-12(11)18-14(21)17-8-9-2-1-5-16-7-9/h1-7H,8H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid?
4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 350.17 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107813940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).