ethyl 4-oxo-4aH-quinazoline-6-carboxylate

C11H10N2O3 — CID 71650531

IUPACethyl 4-oxo-4aH-quinazoline-6-carboxylate
SMILESCCOC(=O)C1=CC2C(=O)N=CN=C2C=C1
InChIInChI=1S/C11H10N2O3/c1-2-16-11(15)7-3-4-9-8(5-7)10(14)13-6-12-9/h3-6,8H,2H2,1H3
InChIKeyCXYTWGNJJLKSBH-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.67
Rot. Bonds2

About ethyl 4-oxo-4aH-quinazoline-6-carboxylate

ethyl 4-oxo-4aH-quinazoline-6-carboxylate (PubChem CID 71650531) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is ethyl 4-oxo-4aH-quinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-4aH-quinazoline-6-carboxylate
PubChem CID71650531
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Nameethyl 4-oxo-4aH-quinazoline-6-carboxylate
SMILESCCOC(=O)C1=CC2C(=O)N=CN=C2C=C1
InChIInChI=1S/C11H10N2O3/c1-2-16-11(15)7-3-4-9-8(5-7)10(14)13-6-12-9/h3-6,8H,2H2,1H3
InChIKeyCXYTWGNJJLKSBH-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

methyl 5-oxo-4aH-benzo[c][2,6]naphthyridine-8-carboxylate
CID 118009874
Methyl 2-amino-4-oxo-4,4a-dihydroquinazoline-7-carboxylate
CID 59496681
ethyl 4-oxo-6H-quinazoline-6-carboxylate
CID 71304277
methyl 4-oxo-4aH-quinazoline-7-carboxylate
CID 71304419
methyl 1-oxo-8aH-isoquinoline-7-carboxylate
CID 72213628
6-ethoxy-6H-quinazolin-4-one
CID 72741421
ethyl 2-oxo-4aH-quinoline-7-carboxylate
CID 72744845
(4-oxo-6H-quinazolin-6-yl) acetate
CID 73473654
methyl 3-methyl-2-oxo-4aH-quinoline-7-carboxylate
CID 74017935
methyl 1-oxo-8aH-isoquinoline-6-carboxylate
CID 74819602
methyl 4-oxo-4aH-quinazoline-5-carboxylate
CID 76026806
6-ethoxy-4aH-quinazolin-4-one
CID 77620783

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4aH-quinazoline-6-carboxylate?
The IUPAC name of ethyl 4-oxo-4aH-quinazoline-6-carboxylate (CID 71650531) is ethyl 4-oxo-4aH-quinazoline-6-carboxylate.
What is the SMILES notation for ethyl 4-oxo-4aH-quinazoline-6-carboxylate?
The canonical SMILES for ethyl 4-oxo-4aH-quinazoline-6-carboxylate is CCOC(=O)C1=CC2C(=O)N=CN=C2C=C1.
What is the InChIKey of ethyl 4-oxo-4aH-quinazoline-6-carboxylate?
The InChIKey is CXYTWGNJJLKSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-2-16-11(15)7-3-4-9-8(5-7)10(14)13-6-12-9/h3-6,8H,2H2,1H3.
What are the key properties of ethyl 4-oxo-4aH-quinazoline-6-carboxylate?
ethyl 4-oxo-4aH-quinazoline-6-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-6-carboxylate is sourced from PubChem (CID 71650531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).