2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid

C16H11FN2O3 — CID 87361175

IUPAC2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cn2ncc(=O)c3ccccc32)ccc1F
InChIInChI=1S/C16H11FN2O3/c17-13-6-5-10(7-12(13)16(21)22)9-19-14-4-2-1-3-11(14)15(20)8-18-19/h1-8H,9H2,(H,21,22)
InChIKeyIQSNRPATTMSHFH-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.28
Rot. Bonds3

About 2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid

2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid (PubChem CID 87361175) has the molecular formula C16H11FN2O3 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid
PubChem CID87361175
Molecular FormulaC16H11FN2O3
Molecular Weight298.27 g/mol
Exact Mass298.08
IUPAC Name2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cn2ncc(=O)c3ccccc32)ccc1F
InChIInChI=1S/C16H11FN2O3/c17-13-6-5-10(7-12(13)16(21)22)9-19-14-4-2-1-3-11(14)15(20)8-18-19/h1-8H,9H2,(H,21,22)
InChIKeyIQSNRPATTMSHFH-UHFFFAOYSA-N
XLogP2.28
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid
CID 86657096
1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid
CID 171932917
2-fluoro-5-[(4-oxoquinazolin-1-yl)methyl]benzoic acid
CID 134322867
2-(4-oxocinnolin-1-yl)acetic acid
CID 7131158
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 114012248
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107881028
1-[(6-hydrazinyl-3-pyridinyl)methyl]cinnolin-4-one
CID 62246352
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
CID 107880673
1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one
CID 87360944
2-fluoro-N'-[3-(4-oxocinnolin-1-yl)propanoyl]benzohydrazide
CID 51255034
2-(4-oxocinnolin-1-yl)acetate
CID 7131157
8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one
CID 87361213

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid (CID 87361175) is 2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid is O=C(O)c1cc(Cn2ncc(=O)c3ccccc32)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid?
The InChIKey is IQSNRPATTMSHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3/c17-13-6-5-10(7-12(13)16(21)22)9-19-14-4-2-1-3-11(14)15(20)8-18-19/h1-8H,9H2,(H,21,22).
What are the key properties of 2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid?
2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid has a molecular weight of 298.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 87361175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).