4-[(2,4-dinitroanilino)methyl]benzonitrile

C14H10N4O4 — CID 171384887

IUPAC4-[(2,4-dinitroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O4/c15-8-10-1-3-11(4-2-10)9-16-13-6-5-12(17(19)20)7-14(13)18(21)22/h1-7,16H,9H2
InChIKeyCVOZHJJJPAUUMH-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.99
Rot. Bonds5

About 4-[(2,4-dinitroanilino)methyl]benzonitrile

4-[(2,4-dinitroanilino)methyl]benzonitrile (PubChem CID 171384887) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 4-[(2,4-dinitroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,4-dinitroanilino)methyl]benzonitrile
PubChem CID171384887
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name4-[(2,4-dinitroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O4/c15-8-10-1-3-11(4-2-10)9-16-13-6-5-12(17(19)20)7-14(13)18(21)22/h1-7,16H,9H2
InChIKeyCVOZHJJJPAUUMH-UHFFFAOYSA-N
XLogP2.99
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
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-[(2,4-dinitroanilino)methyl]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-[(2,4-dinitroanilino)methyl]benzonitrile?
The IUPAC name of 4-[(2,4-dinitroanilino)methyl]benzonitrile (CID 171384887) is 4-[(2,4-dinitroanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(2,4-dinitroanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(2,4-dinitroanilino)methyl]benzonitrile is N#Cc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2,4-dinitroanilino)methyl]benzonitrile?
The InChIKey is CVOZHJJJPAUUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4/c15-8-10-1-3-11(4-2-10)9-16-13-6-5-12(17(19)20)7-14(13)18(21)22/h1-7,16H,9H2.
What are the key properties of 4-[(2,4-dinitroanilino)methyl]benzonitrile?
4-[(2,4-dinitroanilino)methyl]benzonitrile has a molecular weight of 298.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dinitroanilino)methyl]benzonitrile is sourced from PubChem (CID 171384887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).