3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal

C12H12N2O3 — CID 177042597

IUPAC3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal
SMILESCOc1cccc2c(=O)[nH]c(CCC=O)nc12
InChIInChI=1S/C12H12N2O3/c1-17-9-5-2-4-8-11(9)13-10(6-3-7-15)14-12(8)16/h2,4-5,7H,3,6H2,1H3,(H,13,14,16)
InChIKeyYPRPYJOBVVNWSN-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.06
Rot. Bonds4

About 3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal

3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal (PubChem CID 177042597) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal.

Molecular Properties

Compound Name3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal
PubChem CID177042597
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal
SMILESCOc1cccc2c(=O)[nH]c(CCC=O)nc12
InChIInChI=1S/C12H12N2O3/c1-17-9-5-2-4-8-11(9)13-10(6-3-7-15)14-12(8)16/h2,4-5,7H,3,6H2,1H3,(H,13,14,16)
InChIKeyYPRPYJOBVVNWSN-UHFFFAOYSA-N
XLogP1.06
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-8-methoxy-3H-quinazolin-4-one
CID 136981745
S-[(8-methoxy-4-oxo-3H-quinazolin-2-yl)methyl] ethanethioate
CID 138745984
2-(2-ethoxyphenyl)-8-methoxy-3H-quinazolin-4-one
CID 135966513
4-[[4-[2-(8-methoxy-4-oxo-3H-quinazolin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 177042552
N-(8-methoxy-4-oxo-3H-quinazolin-2-yl)acetamide
CID 136608254
3-(8-methoxyquinolin-4-yl)propanal
CID 10846345
2-(furan-3-yl)-8-methoxy-3H-quinazolin-4-one
CID 137190179
3-(4-oxo-8-phenylmethoxy-3H-quinazolin-2-yl)propanoic acid
CID 177042268
8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135513721
2-[2-(3,4-dimethylphenyl)ethyl]-8-methyl-3H-quinazolin-4-one
CID 145099400
8-methyl-2-pentyl-3H-quinazolin-4-one
CID 137279746
2-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664

Frequently Asked Questions

What is the IUPAC name of 3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal?
The IUPAC name of 3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal (CID 177042597) is 3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal.
What is the SMILES notation for 3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal?
The canonical SMILES for 3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal is COc1cccc2c(=O)[nH]c(CCC=O)nc12.
What is the InChIKey of 3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal?
The InChIKey is YPRPYJOBVVNWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-9-5-2-4-8-11(9)13-10(6-3-7-15)14-12(8)16/h2,4-5,7H,3,6H2,1H3,(H,13,14,16).
What are the key properties of 3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal?
3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal has a molecular weight of 232.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)propanal is sourced from PubChem (CID 177042597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).