1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid

C13H9NO3 — CID 174724304

IUPAC1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid
SMILESC#CCn1cc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C13H9NO3/c1-2-7-14-8-11(13(16)17)9-5-3-4-6-10(9)12(14)15/h1,3-6,8H,7H2,(H,16,17)
InChIKeyJKJGUXVPHVCCGC-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.33
Rot. Bonds2

About 1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid

1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid (PubChem CID 174724304) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid
PubChem CID174724304
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid
SMILESC#CCn1cc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C13H9NO3/c1-2-7-14-8-11(13(16)17)9-5-3-4-6-10(9)12(14)15/h1,3-6,8H,7H2,(H,16,17)
InChIKeyJKJGUXVPHVCCGC-UHFFFAOYSA-N
XLogP1.33
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-prop-2-ynylquinazolin-4-one
CID 603496
3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione
CID 11737243
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3613859
2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid
CID 84756020
1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 14891662
1-(2-ethylsulfonylethyl)indole-3-carboxylic acid
CID 43807959
naphthalene-1,4-dicarboxylic acid;vanadium
CID 175565757
1,5-difluoro-2,4-bis(1-prop-2-ynylindol-3-yl)pentan-3-one
CID 174634728
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
N-methyl-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 53015565
2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid
CID 82902412

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid (CID 174724304) is 1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid is C#CCn1cc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid?
The InChIKey is JKJGUXVPHVCCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c1-2-7-14-8-11(13(16)17)9-5-3-4-6-10(9)12(14)15/h1,3-6,8H,7H2,(H,16,17).
What are the key properties of 1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid?
1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-prop-2-ynylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 174724304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).