(1-azidocyclopropyl)benzene;molecular hydrogen

C9H17N3 — CID 167653992

IUPAC(1-azidocyclopropyl)benzene;molecular hydrogen
SMILES[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=NC1(c2ccccc2)CC1
InChIInChI=1S/C9H9N3.4H2/c10-12-11-9(6-7-9)8-4-2-1-3-5-8;;;;/h1-5H,6-7H2;4*1H
InChIKeyQZFWZEXJDYUNLE-UHFFFAOYSA-N
MW167.26 g/mol
LogP3.97
Rot. Bonds2

About (1-azidocyclopropyl)benzene;molecular hydrogen

(1-azidocyclopropyl)benzene;molecular hydrogen (PubChem CID 167653992) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is (1-azidocyclopropyl)benzene;molecular hydrogen.

Molecular Properties

Compound Name(1-azidocyclopropyl)benzene;molecular hydrogen
PubChem CID167653992
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name(1-azidocyclopropyl)benzene;molecular hydrogen
SMILES[H][H].[H][H].[H][H].[H][H].[N-]=[N+]=NC1(c2ccccc2)CC1
InChIInChI=1S/C9H9N3.4H2/c10-12-11-9(6-7-9)8-4-2-1-3-5-8;;;;/h1-5H,6-7H2;4*1H
InChIKeyQZFWZEXJDYUNLE-UHFFFAOYSA-N
XLogP3.97
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1-azidocyclopropyl)benzene;molecular hydrogen 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 (1-azidocyclopropyl)benzene;molecular hydrogen?
The IUPAC name of (1-azidocyclopropyl)benzene;molecular hydrogen (CID 167653992) is (1-azidocyclopropyl)benzene;molecular hydrogen.
What is the SMILES notation for (1-azidocyclopropyl)benzene;molecular hydrogen?
The canonical SMILES for (1-azidocyclopropyl)benzene;molecular hydrogen is [H][H].[H][H].[H][H].[H][H].[N-]=[N+]=NC1(c2ccccc2)CC1.
What is the InChIKey of (1-azidocyclopropyl)benzene;molecular hydrogen?
The InChIKey is QZFWZEXJDYUNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3.4H2/c10-12-11-9(6-7-9)8-4-2-1-3-5-8;;;;/h1-5H,6-7H2;4*1H.
What are the key properties of (1-azidocyclopropyl)benzene;molecular hydrogen?
(1-azidocyclopropyl)benzene;molecular hydrogen has a molecular weight of 167.26 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azidocyclopropyl)benzene;molecular hydrogen is sourced from PubChem (CID 167653992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).