ethyl 4-oxo-4aH-quinazoline-2-carboxylate

C11H10N2O3 — CID 71651985

IUPACethyl 4-oxo-4aH-quinazoline-2-carboxylate
SMILESCCOC(=O)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C11H10N2O3/c1-2-16-11(15)9-12-8-6-4-3-5-7(8)10(14)13-9/h3-7H,2H2,1H3
InChIKeyBZPOORPENWNIER-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.67
Rot. Bonds2

About ethyl 4-oxo-4aH-quinazoline-2-carboxylate

ethyl 4-oxo-4aH-quinazoline-2-carboxylate (PubChem CID 71651985) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is ethyl 4-oxo-4aH-quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-4aH-quinazoline-2-carboxylate
PubChem CID71651985
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Nameethyl 4-oxo-4aH-quinazoline-2-carboxylate
SMILESCCOC(=O)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C11H10N2O3/c1-2-16-11(15)9-12-8-6-4-3-5-7(8)10(14)13-9/h3-7H,2H2,1H3
InChIKeyBZPOORPENWNIER-UHFFFAOYSA-N
XLogP0.67
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-4aH-quinazoline-2-carboxylic acid
CID 71303408
ethyl 7-bromo-4-oxo-4aH-quinazoline-2-carboxylate
CID 72726363
2-(dimethoxymethyl)-4aH-quinazolin-4-one
CID 73243360
2-[(4-oxo-4aH-quinazolin-2-yl)methoxy]acetic acid
CID 74456136
2-methoxy-4aH-quinazolin-4-one
CID 76845210
methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate
CID 78176867
2-ethoxy-4aH-quinazolin-4-one
CID 78203567

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4aH-quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-oxo-4aH-quinazoline-2-carboxylate (CID 71651985) is ethyl 4-oxo-4aH-quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-4aH-quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-4aH-quinazoline-2-carboxylate is CCOC(=O)C1=NC(=O)C2C=CC=CC2=N1.
What is the InChIKey of ethyl 4-oxo-4aH-quinazoline-2-carboxylate?
The InChIKey is BZPOORPENWNIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-2-16-11(15)9-12-8-6-4-3-5-7(8)10(14)13-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-oxo-4aH-quinazoline-2-carboxylate?
ethyl 4-oxo-4aH-quinazoline-2-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4aH-quinazoline-2-carboxylate is sourced from PubChem (CID 71651985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).