3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid

C17H12ClNO3 — CID 93225210

IUPAC3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C17H12ClNO3/c18-14-4-5-15-12(9-14)6-7-19(16(15)20)10-11-2-1-3-13(8-11)17(21)22/h1-9H,10H2,(H,21,22)
InChIKeyDCGGRRQKYMQDHM-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.40
Rot. Bonds3

About 3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid

3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid (PubChem CID 93225210) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
PubChem CID93225210
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C17H12ClNO3/c18-14-4-5-15-12(9-14)6-7-19(16(15)20)10-11-2-1-3-13(8-11)17(21)22/h1-9H,10H2,(H,21,22)
InChIKeyDCGGRRQKYMQDHM-UHFFFAOYSA-N
XLogP3.40
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid
CID 167403847
3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid
CID 82063042
3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
CID 62929606
2-benzyl-6-bromoisoquinolin-1-one
CID 18963984
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one
CID 171782193
3-[[6-[1-[(4-phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682150
3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560578
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
5-chloro-1-[(3-chlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 2764356
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
4-[(5,7-dichloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 110831546

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid?
The IUPAC name of 3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid (CID 93225210) is 3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3cc(Cl)ccc3c2=O)c1.
What is the InChIKey of 3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid?
The InChIKey is DCGGRRQKYMQDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c18-14-4-5-15-12(9-14)6-7-19(16(15)20)10-11-2-1-3-13(8-11)17(21)22/h1-9H,10H2,(H,21,22).
What are the key properties of 3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid?
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid has a molecular weight of 313.74 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 93225210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).