4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile

C10H7N5O2 — CID 169462311

IUPAC4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile
SMILESN#Cc1ccc(C=CCN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H7N5O2/c11-7-9-4-3-8(2-1-5-13-14-12)6-10(9)15(16)17/h1-4,6H,5H2
InChIKeyCHTGLYBEBOQNMH-UHFFFAOYSA-N
MW229.20 g/mol
LogP2.79
Rot. Bonds4

About 4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile

4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile (PubChem CID 169462311) has the molecular formula C10H7N5O2 and a molecular weight of 229.20 g/mol. Its IUPAC name is 4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile
PubChem CID169462311
Molecular FormulaC10H7N5O2
Molecular Weight229.20 g/mol
Exact Mass229.06
IUPAC Name4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile
SMILESN#Cc1ccc(C=CCN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H7N5O2/c11-7-9-4-3-8(2-1-5-13-14-12)6-10(9)15(16)17/h1-4,6H,5H2
InChIKeyCHTGLYBEBOQNMH-UHFFFAOYSA-N
XLogP2.79
TPSA115.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-(3-azidoprop-1-enyl)-2-fluorobenzonitrile
CID 169461754
5-(3-azidoprop-1-enyl)-3-nitropyridin-2-amine
CID 169462186
4-(3-azidoprop-1-enyl)-2-methoxybenzonitrile
CID 169462173
4-(3-azidoprop-1-enyl)-2-methyl-6-nitroaniline
CID 169462312
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
2-[5-(3-azidoprop-1-enyl)-2-fluorophenyl]acetonitrile
CID 169462095
1-(3-azidoprop-1-enyl)-3-methyl-5-nitrobenzene
CID 169462162
4-(3-azidoprop-1-enyl)benzene-1,2-diamine
CID 169461436
5-(4-azidobut-1-enyl)-2-nitrobenzaldehyde
CID 170485944
4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde
CID 170485947
2-(4-azidobut-1-enyl)-5-nitrobenzonitrile
CID 170485878

Frequently Asked Questions

What is the IUPAC name of 4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile?
The IUPAC name of 4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile (CID 169462311) is 4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile.
What is the SMILES notation for 4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile?
The canonical SMILES for 4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile is N#Cc1ccc(C=CCN=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile?
The InChIKey is CHTGLYBEBOQNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2/c11-7-9-4-3-8(2-1-5-13-14-12)6-10(9)15(16)17/h1-4,6H,5H2.
What are the key properties of 4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile?
4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile has a molecular weight of 229.20 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile is sourced from PubChem (CID 169462311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).