4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile

C14H7N3O4 — CID 11323483

IUPAC4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2oc3cc([N+](=O)[O-])ccc3c2=O)cc1
InChIInChI=1S/C14H7N3O4/c15-8-9-1-3-10(4-2-9)16-14(18)12-6-5-11(17(19)20)7-13(12)21-16/h1-7H
InChIKeyMHJTXFUZIIOYGZ-UHFFFAOYSA-N
MW281.23 g/mol
LogP2.36
Rot. Bonds2

About 4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile

4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile (PubChem CID 11323483) has the molecular formula C14H7N3O4 and a molecular weight of 281.23 g/mol. Its IUPAC name is 4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile
PubChem CID11323483
Molecular FormulaC14H7N3O4
Molecular Weight281.23 g/mol
Exact Mass281.04
IUPAC Name4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2oc3cc([N+](=O)[O-])ccc3c2=O)cc1
InChIInChI=1S/C14H7N3O4/c15-8-9-1-3-10(4-2-9)16-14(18)12-6-5-11(17(19)20)7-13(12)21-16/h1-7H
InChIKeyMHJTXFUZIIOYGZ-UHFFFAOYSA-N
XLogP2.36
TPSA102.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile?
The IUPAC name of 4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile (CID 11323483) is 4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile?
The canonical SMILES for 4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile is N#Cc1ccc(-n2oc3cc([N+](=O)[O-])ccc3c2=O)cc1.
What is the InChIKey of 4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile?
The InChIKey is MHJTXFUZIIOYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N3O4/c15-8-9-1-3-10(4-2-9)16-14(18)12-6-5-11(17(19)20)7-13(12)21-16/h1-7H.
What are the key properties of 4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile?
4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile has a molecular weight of 281.23 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-3-oxo-1,2-benzoxazol-2-yl)benzonitrile is sourced from PubChem (CID 11323483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).