3-[(4-azido-2-nitroanilino)methyl]benzaldehyde

C14H11N5O3 — CID 176786733

IUPAC3-[(4-azido-2-nitroanilino)methyl]benzaldehyde
SMILES[N-]=[N+]=Nc1ccc(NCc2cccc(C=O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11N5O3/c15-18-17-12-4-5-13(14(7-12)19(21)22)16-8-10-2-1-3-11(6-10)9-20/h1-7,9,16H,8H2
InChIKeyMJAJCMLWQVCROA-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.96
Rot. Bonds6

About 3-[(4-azido-2-nitroanilino)methyl]benzaldehyde

3-[(4-azido-2-nitroanilino)methyl]benzaldehyde (PubChem CID 176786733) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-[(4-azido-2-nitroanilino)methyl]benzaldehyde.

Molecular Properties

Compound Name3-[(4-azido-2-nitroanilino)methyl]benzaldehyde
PubChem CID176786733
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name3-[(4-azido-2-nitroanilino)methyl]benzaldehyde
SMILES[N-]=[N+]=Nc1ccc(NCc2cccc(C=O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11N5O3/c15-18-17-12-4-5-13(14(7-12)19(21)22)16-8-10-2-1-3-11(6-10)9-20/h1-7,9,16H,8H2
InChIKeyMJAJCMLWQVCROA-UHFFFAOYSA-N
XLogP3.96
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 3-[(4-azido-2-nitroanilino)methyl]benzaldehyde 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 3-[(4-azido-2-nitroanilino)methyl]benzaldehyde?
The IUPAC name of 3-[(4-azido-2-nitroanilino)methyl]benzaldehyde (CID 176786733) is 3-[(4-azido-2-nitroanilino)methyl]benzaldehyde.
What is the SMILES notation for 3-[(4-azido-2-nitroanilino)methyl]benzaldehyde?
The canonical SMILES for 3-[(4-azido-2-nitroanilino)methyl]benzaldehyde is [N-]=[N+]=Nc1ccc(NCc2cccc(C=O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-azido-2-nitroanilino)methyl]benzaldehyde?
The InChIKey is MJAJCMLWQVCROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c15-18-17-12-4-5-13(14(7-12)19(21)22)16-8-10-2-1-3-11(6-10)9-20/h1-7,9,16H,8H2.
What are the key properties of 3-[(4-azido-2-nitroanilino)methyl]benzaldehyde?
3-[(4-azido-2-nitroanilino)methyl]benzaldehyde has a molecular weight of 297.27 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-azido-2-nitroanilino)methyl]benzaldehyde is sourced from PubChem (CID 176786733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).