1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid

C11H9NO3 — CID 176533475

IUPAC1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid
SMILESO=C=C1NCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H9NO3/c13-6-10-9-2-1-8(11(14)15)5-7(9)3-4-12-10/h1-2,5,12H,3-4H2,(H,14,15)
InChIKeyKUQPVTBOUMYVLO-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.70
Rot. Bonds1

About 1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid

1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid (PubChem CID 176533475) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid
PubChem CID176533475
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid
SMILESO=C=C1NCCc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H9NO3/c13-6-10-9-2-1-8(11(14)15)5-7(9)3-4-12-10/h1-2,5,12H,3-4H2,(H,14,15)
InChIKeyKUQPVTBOUMYVLO-UHFFFAOYSA-N
XLogP0.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-isoquinolin-1-ylidenemethanone
CID 176518994
3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate
CID 176520579
1,2,3,4-tetrahydroquinoline-6-carboxylic acid;hydrochloride
CID 50988785
4,5-dihydro-1H-benzo[g]indazole-7-carboxylic acid
CID 139432787
1-(2,3-dihydro-1H-indol-5-yl)ethanone
CID 170999934
3-(2,3-dihydro-1H-indol-5-yl)-4-methoxybenzoic acid
CID 82039141
1-(2,3-dihydro-1H-indole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 61157126
2,3-dihydro-1H-indazole-5-carboxylic acid
CID 68838696
2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid
CID 139968439
N-cyclopropyl-2,3-dihydro-1H-indole-5-carboxamide
CID 43142413
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid
CID 101463764
1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid
CID 115096119

Frequently Asked Questions

What is the IUPAC name of 1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid?
The IUPAC name of 1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid (CID 176533475) is 1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid is O=C=C1NCCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid?
The InChIKey is KUQPVTBOUMYVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c13-6-10-9-2-1-8(11(14)15)5-7(9)3-4-12-10/h1-2,5,12H,3-4H2,(H,14,15).
What are the key properties of 1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid?
1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid has a molecular weight of 203.20 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 176533475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).