2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid

C12H11NO3 — CID 91594643

IUPAC2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid
SMILESC[C@H]1NC(=O)c2ccccc2C1=CC(=O)O
InChIInChI=1S/C12H11NO3/c1-7-10(6-11(14)15)8-4-2-3-5-9(8)12(16)13-7/h2-7H,1H3,(H,13,16)(H,14,15)/t7-/m1/s1
InChIKeyPNTGCOMDXAGZCP-SSDOTTSWSA-N
MW217.22 g/mol
LogP1.29
Rot. Bonds1

About 2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid

2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid (PubChem CID 91594643) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid
PubChem CID91594643
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid
SMILESC[C@H]1NC(=O)c2ccccc2C1=CC(=O)O
InChIInChI=1S/C12H11NO3/c1-7-10(6-11(14)15)8-4-2-3-5-9(8)12(16)13-7/h2-7H,1H3,(H,13,16)(H,14,15)/t7-/m1/s1
InChIKeyPNTGCOMDXAGZCP-SSDOTTSWSA-N
XLogP1.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2Z)-2-[(3S)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetate
CID 101203831
(Z)-but-2-enedioic acid;isoindole-1,3-dione
CID 69393204
methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate
CID 73049977
N-benzyl-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetamide
CID 67102764
(Z)-3-(3-oxo-1,2-dihydroisoindol-1-yl)prop-2-enoic acid
CID 174884138
(3S,4S)-3-methyl-4-phenyl-3,4-dihydro-2H-2-benzazepine-1,5-dione
CID 102510066
3,4-dimethyl-2,3-dihydroisoindol-1-one
CID 56636550
(2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid
CID 101030638
3-acetyl-2,3-dihydroisoindol-1-one
CID 58837111
(2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 69247767
3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 59874658
(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 124583389

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid?
The IUPAC name of 2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid (CID 91594643) is 2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid.
What is the SMILES notation for 2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid?
The canonical SMILES for 2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid is C[C@H]1NC(=O)c2ccccc2C1=CC(=O)O.
What is the InChIKey of 2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid?
The InChIKey is PNTGCOMDXAGZCP-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7-10(6-11(14)15)8-4-2-3-5-9(8)12(16)13-7/h2-7H,1H3,(H,13,16)(H,14,15)/t7-/m1/s1.
What are the key properties of 2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid?
2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid has a molecular weight of 217.22 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methyl-1-oxo-2,3-dihydroisoquinolin-4-ylidene]acetic acid is sourced from PubChem (CID 91594643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).