2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one

C14H10N4O4 — CID 6870745

IUPAC2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H10N4O4/c1-9-16-12-5-3-2-4-11(12)14(19)17(9)15-8-10-6-7-13(22-10)18(20)21/h2-8H,1H3/b15-8+
InChIKeyOYSNDVMJHSZSPR-OVCLIPMQSA-N
MW298.26 g/mol
LogP2.09
Rot. Bonds3

About 2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one

2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one (PubChem CID 6870745) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one
PubChem CID6870745
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H10N4O4/c1-9-16-12-5-3-2-4-11(12)14(19)17(9)15-8-10-6-7-13(22-10)18(20)21/h2-8H,1H3/b15-8+
InChIKeyOYSNDVMJHSZSPR-OVCLIPMQSA-N
XLogP2.09
TPSA103.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one (CID 6870745) is 2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one?
The InChIKey is OYSNDVMJHSZSPR-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H10N4O4/c1-9-16-12-5-3-2-4-11(12)14(19)17(9)15-8-10-6-7-13(22-10)18(20)21/h2-8H,1H3/b15-8+.
What are the key properties of 2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one?
2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one has a molecular weight of 298.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 6870745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).