4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile

C12H10N4O3 — CID 78789883

IUPAC4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
SMILESN#CCCCn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C12H10N4O3/c13-5-1-2-6-15-8-14-11-4-3-9(16(18)19)7-10(11)12(15)17/h3-4,7-8H,1-2,6H2
InChIKeyYAOPCUZVZVHUJS-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.61
Rot. Bonds4

About 4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile

4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile (PubChem CID 78789883) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile.

Molecular Properties

Compound Name4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
PubChem CID78789883
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
SMILESN#CCCCn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C12H10N4O3/c13-5-1-2-6-15-8-14-11-4-3-9(16(18)19)7-10(11)12(15)17/h3-4,7-8H,1-2,6H2
InChIKeyYAOPCUZVZVHUJS-UHFFFAOYSA-N
XLogP1.61
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile?
The IUPAC name of 4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile (CID 78789883) is 4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile.
What is the SMILES notation for 4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile?
The canonical SMILES for 4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile is N#CCCCn1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile?
The InChIKey is YAOPCUZVZVHUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c13-5-1-2-6-15-8-14-11-4-3-9(16(18)19)7-10(11)12(15)17/h3-4,7-8H,1-2,6H2.
What are the key properties of 4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile?
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile has a molecular weight of 258.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile is sourced from PubChem (CID 78789883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).