methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate

C12H12N2O4 — CID 73255473

IUPACmethyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
SMILESCOC(=O)CCN1C(=O)N=C2C=CC=CC2C1=O
InChIInChI=1S/C12H12N2O4/c1-18-10(15)6-7-14-11(16)8-4-2-3-5-9(8)13-12(14)17/h2-5,8H,6-7H2,1H3
InChIKeyHUVWUIWJVCMETC-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.69
Rot. Bonds3

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

methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate (PubChem CID 73255473) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
PubChem CID73255473
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
SMILESCOC(=O)CCN1C(=O)N=C2C=CC=CC2C1=O
InChIInChI=1S/C12H12N2O4/c1-18-10(15)6-7-14-11(16)8-4-2-3-5-9(8)13-12(14)17/h2-5,8H,6-7H2,1H3
InChIKeyHUVWUIWJVCMETC-UHFFFAOYSA-N
XLogP0.69
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate?
The IUPAC name of methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate (CID 73255473) is methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate.
What is the SMILES notation for methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate?
The canonical SMILES for methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate is COC(=O)CCN1C(=O)N=C2C=CC=CC2C1=O.
What is the InChIKey of methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate?
The InChIKey is HUVWUIWJVCMETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-18-10(15)6-7-14-11(16)8-4-2-3-5-9(8)13-12(14)17/h2-5,8H,6-7H2,1H3.
What are the key properties of methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate?
methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate has a molecular weight of 248.24 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate is sourced from PubChem (CID 73255473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).