methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate

C12H12N2O3 — CID 78176867

IUPACmethyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate
SMILESCOC(=O)CCC1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C12H12N2O3/c1-17-11(15)7-6-10-13-9-5-3-2-4-8(9)12(16)14-10/h2-5,8H,6-7H2,1H3
InChIKeyPQIRBHZDKODMLR-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.06
Rot. Bonds3

About methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate

methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate (PubChem CID 78176867) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate
PubChem CID78176867
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namemethyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate
SMILESCOC(=O)CCC1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C12H12N2O3/c1-17-11(15)7-6-10-13-9-5-3-2-4-8(9)12(16)14-10/h2-5,8H,6-7H2,1H3
InChIKeyPQIRBHZDKODMLR-UHFFFAOYSA-N
XLogP1.06
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate?
The IUPAC name of methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate (CID 78176867) is methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate?
The canonical SMILES for methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate is COC(=O)CCC1=NC(=O)C2C=CC=CC2=N1.
What is the InChIKey of methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate?
The InChIKey is PQIRBHZDKODMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-11(15)7-6-10-13-9-5-3-2-4-8(9)12(16)14-10/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate?
methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate has a molecular weight of 232.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate is sourced from PubChem (CID 78176867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).