1-azido-2-methylbenzene;dichloromethane

C8H9Cl2N3 — CID 174936833

IUPAC1-azido-2-methylbenzene;dichloromethane
SMILESCc1ccccc1N=[N+]=[N-].ClCCl
InChIInChI=1S/C7H7N3.CH2Cl2/c1-6-4-2-3-5-7(6)9-10-8;2-1-3/h2-5H,1H3;1H2
InChIKeyLYVSJWZRPXVODG-UHFFFAOYSA-N
MW218.09 g/mol
LogP4.36
Rot. Bonds1

About 1-azido-2-methylbenzene;dichloromethane

1-azido-2-methylbenzene;dichloromethane (PubChem CID 174936833) has the molecular formula C8H9Cl2N3 and a molecular weight of 218.09 g/mol. Its IUPAC name is 1-azido-2-methylbenzene;dichloromethane.

Molecular Properties

Compound Name1-azido-2-methylbenzene;dichloromethane
PubChem CID174936833
Molecular FormulaC8H9Cl2N3
Molecular Weight218.09 g/mol
Exact Mass217.02
IUPAC Name1-azido-2-methylbenzene;dichloromethane
SMILESCc1ccccc1N=[N+]=[N-].ClCCl
InChIInChI=1S/C7H7N3.CH2Cl2/c1-6-4-2-3-5-7(6)9-10-8;2-1-3/h2-5H,1H3;1H2
InChIKeyLYVSJWZRPXVODG-UHFFFAOYSA-N
XLogP4.36
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-azido-2-methylbenzene;dichloromethane 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-azido-2-methylbenzene;dichloromethane?
The IUPAC name of 1-azido-2-methylbenzene;dichloromethane (CID 174936833) is 1-azido-2-methylbenzene;dichloromethane.
What is the SMILES notation for 1-azido-2-methylbenzene;dichloromethane?
The canonical SMILES for 1-azido-2-methylbenzene;dichloromethane is Cc1ccccc1N=[N+]=[N-].ClCCl.
What is the InChIKey of 1-azido-2-methylbenzene;dichloromethane?
The InChIKey is LYVSJWZRPXVODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3.CH2Cl2/c1-6-4-2-3-5-7(6)9-10-8;2-1-3/h2-5H,1H3;1H2.
What are the key properties of 1-azido-2-methylbenzene;dichloromethane?
1-azido-2-methylbenzene;dichloromethane has a molecular weight of 218.09 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-methylbenzene;dichloromethane is sourced from PubChem (CID 174936833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).