ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate

C13H13N3O5 — CID 10613514

IUPACethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2c(=O)n1NOC(C)=O
InChIInChI=1S/C13H13N3O5/c1-3-20-13(19)11-14-10-7-5-4-6-9(10)12(18)16(11)15-21-8(2)17/h4-7,15H,3H2,1-2H3
InChIKeyXYZCCTIHUQLUEU-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.59
Rot. Bonds4

About ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate

ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate (PubChem CID 10613514) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate
PubChem CID10613514
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Nameethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2c(=O)n1NOC(C)=O
InChIInChI=1S/C13H13N3O5/c1-3-20-13(19)11-14-10-7-5-4-6-9(10)12(18)16(11)15-21-8(2)17/h4-7,15H,3H2,1-2H3
InChIKeyXYZCCTIHUQLUEU-UHFFFAOYSA-N
XLogP0.59
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzyl-4-oxoquinazoline-2-carboxylate
CID 53277831
2-(1-ethoxyethenyl)-3-methylquinazolin-4-one
CID 70298054
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
ethyl 3,4-difluoroquinoline-2-carboxylate
CID 175398160
ethyl (1E)-N-(2-methyl-4-oxoquinazolin-3-yl)ethanimidate
CID 13409713
N-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 807598
diethyl 4-acetyloxyquinoline-2,3-dicarboxylate
CID 132505447
ethyl 3-[9-(3,5-diethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-4-oxoquinazoline-2-carboxylate
CID 144657506
ethyl 4-methyl-2-[(1-oxoisoquinolin-2-yl)methyl]quinoline-3-carboxylate
CID 9354471
N-(2-methyl-4-oxoquinazolin-3-yl)hexanamide
CID 5090042
(2-ethyl-4-oxoquinazolin-3-yl)thiourea
CID 12516860
ethyl N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]carbamate
CID 124926423

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate?
The IUPAC name of ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate (CID 10613514) is ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate.
What is the SMILES notation for ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate?
The canonical SMILES for ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate is CCOC(=O)c1nc2ccccc2c(=O)n1NOC(C)=O.
What is the InChIKey of ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate?
The InChIKey is XYZCCTIHUQLUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-3-20-13(19)11-14-10-7-5-4-6-9(10)12(18)16(11)15-21-8(2)17/h4-7,15H,3H2,1-2H3.
What are the key properties of ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate?
ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate has a molecular weight of 291.26 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(acetyloxyamino)-4-oxoquinazoline-2-carboxylate is sourced from PubChem (CID 10613514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).