2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid

C12H12N2O4 — CID 136918100

IUPAC2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid
SMILESCOc1ccc2c(=O)[nH]c(C(C)C(=O)O)nc2c1
InChIInChI=1S/C12H12N2O4/c1-6(12(16)17)10-13-9-5-7(18-2)3-4-8(9)11(15)14-10/h3-6H,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyYDQXDSWCLUWHDX-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.12
Rot. Bonds3

About 2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid

2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid (PubChem CID 136918100) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid
PubChem CID136918100
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid
SMILESCOc1ccc2c(=O)[nH]c(C(C)C(=O)O)nc2c1
InChIInChI=1S/C12H12N2O4/c1-6(12(16)17)10-13-9-5-7(18-2)3-4-8(9)11(15)14-10/h3-6H,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyYDQXDSWCLUWHDX-UHFFFAOYSA-N
XLogP1.12
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7-methoxy-4-oxo-3H-quinazolin-2-yl) acetate
CID 136506166
7-methoxy-2-(4-methoxyphenyl)-3H-quinazolin-4-one
CID 136593380
2-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)propanoic acid
CID 57363629
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-hydroxy-4-methoxybenzoate
CID 135744652
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
2-(7-methoxyquinazolin-4-yl)propanoic acid
CID 105490596
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(3-methoxyphenyl)acetate
CID 135573668
7-methoxy-3-oxo-4H-quinoxaline-2-carboxylic acid
CID 77230400
6-methoxy-2-methyl-3H-quinazolin-4-one
CID 135449497
[(R)-(4-methoxyphenyl)-phenylmethyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135677079
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate
CID 135780436

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid?
The IUPAC name of 2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid (CID 136918100) is 2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid.
What is the SMILES notation for 2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid?
The canonical SMILES for 2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid is COc1ccc2c(=O)[nH]c(C(C)C(=O)O)nc2c1.
What is the InChIKey of 2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid?
The InChIKey is YDQXDSWCLUWHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-6(12(16)17)10-13-9-5-7(18-2)3-4-8(9)11(15)14-10/h3-6H,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid?
2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-4-oxo-3H-quinazolin-2-yl)propanoic acid is sourced from PubChem (CID 136918100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).