4-[(cinnolin-4-ylamino)methyl]benzoic acid

C16H13N3O2 — CID 63587099

IUPAC4-[(cinnolin-4-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cnnc3ccccc23)cc1
InChIInChI=1S/C16H13N3O2/c20-16(21)12-7-5-11(6-8-12)9-17-15-10-18-19-14-4-2-1-3-13(14)15/h1-8,10H,9H2,(H,17,19)(H,20,21)
InChIKeyOSRPAKXMUZZDAF-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.94
Rot. Bonds4

About 4-[(cinnolin-4-ylamino)methyl]benzoic acid

4-[(cinnolin-4-ylamino)methyl]benzoic acid (PubChem CID 63587099) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(cinnolin-4-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(cinnolin-4-ylamino)methyl]benzoic acid
PubChem CID63587099
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-[(cinnolin-4-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cnnc3ccccc23)cc1
InChIInChI=1S/C16H13N3O2/c20-16(21)12-7-5-11(6-8-12)9-17-15-10-18-19-14-4-2-1-3-13(14)15/h1-8,10H,9H2,(H,17,19)(H,20,21)
InChIKeyOSRPAKXMUZZDAF-UHFFFAOYSA-N
XLogP2.94
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]cinnolin-4-amine
CID 63586924
N-[(4-bromophenyl)methyl]cinnolin-4-amine
CID 55213389
2-[(cinnolin-4-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378744
N-(2H-tetrazol-5-ylmethyl)cinnolin-4-amine
CID 63587706
3-(cinnolin-4-ylamino)-2-hydroxypropanamide
CID 114153484
2-[(cinnolin-4-ylamino)methyl]butanoic acid
CID 65226536
N-[(1-methylpyrazol-4-yl)methyl]cinnolin-4-amine
CID 55214546
4-(cinnolin-4-ylamino)-2-methylbutanoic acid
CID 80539553
4-[(2-iodoanilino)methyl]benzoic acid
CID 62217620
methyl 3-(cinnolin-4-ylamino)propanoate
CID 63588842
N-(thiophen-2-ylmethyl)cinnolin-4-amine
CID 63588069
N-(5,5,5-trifluoropentyl)cinnolin-4-amine
CID 115520682

Frequently Asked Questions

What is the IUPAC name of 4-[(cinnolin-4-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[(cinnolin-4-ylamino)methyl]benzoic acid (CID 63587099) is 4-[(cinnolin-4-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(cinnolin-4-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(cinnolin-4-ylamino)methyl]benzoic acid is O=C(O)c1ccc(CNc2cnnc3ccccc23)cc1.
What is the InChIKey of 4-[(cinnolin-4-ylamino)methyl]benzoic acid?
The InChIKey is OSRPAKXMUZZDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-16(21)12-7-5-11(6-8-12)9-17-15-10-18-19-14-4-2-1-3-13(14)15/h1-8,10H,9H2,(H,17,19)(H,20,21).
What are the key properties of 4-[(cinnolin-4-ylamino)methyl]benzoic acid?
4-[(cinnolin-4-ylamino)methyl]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cinnolin-4-ylamino)methyl]benzoic acid is sourced from PubChem (CID 63587099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).