3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid

C13H10BrN3O3 — CID 63113086

IUPAC3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cccnc1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H10BrN3O3/c14-10-5-1-4-9(12(18)19)11(10)17-13(20)16-8-3-2-6-15-7-8/h1-7H,(H,18,19)(H2,16,17,20)
InChIKeySUSKMAFITDYRQS-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.19
Rot. Bonds3

About 3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid

3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid (PubChem CID 63113086) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid
PubChem CID63113086
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cccnc1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H10BrN3O3/c14-10-5-1-4-9(12(18)19)11(10)17-13(20)16-8-3-2-6-15-7-8/h1-7H,(H,18,19)(H2,16,17,20)
InChIKeySUSKMAFITDYRQS-UHFFFAOYSA-N
XLogP3.19
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 63549672
3-bromo-2-[(4-chlorophenyl)carbamoylamino]benzoic acid
CID 63112769
3-bromo-2-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 63112803
3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388639
3-(2,6-dibromoanilino)pyridine-4-carboxylic acid
CID 107600894
1-pyridin-3-yl-3-[4-[4-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]urea
CID 23996528
3-(pyridin-3-ylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743150
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
1-(4-methylphenyl)-3-pyridin-3-ylurea
CID 790714
1-anilino-3-pyridin-3-ylurea
CID 47127655
1-(6-methyl-3-pyridinyl)-3-pyridin-3-ylurea
CID 108865035
4-(pyridin-3-ylcarbamoylamino)benzamide
CID 47129704

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid (CID 63113086) is 3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid is O=C(Nc1cccnc1)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid?
The InChIKey is SUSKMAFITDYRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c14-10-5-1-4-9(12(18)19)11(10)17-13(20)16-8-3-2-6-15-7-8/h1-7H,(H,18,19)(H2,16,17,20).
What are the key properties of 3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid?
3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid has a molecular weight of 336.15 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63113086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).