1-(azidomethyl)-4-(chloromethyl)benzene

C8H8ClN3 — CID 102388598

IUPAC1-(azidomethyl)-4-(chloromethyl)benzene
SMILES[N-]=[N+]=NCc1ccc(CCl)cc1
InChIInChI=1S/C8H8ClN3/c9-5-7-1-3-8(4-2-7)6-11-12-10/h1-4H,5-6H2
InChIKeyRHORKLSOASFXLY-UHFFFAOYSA-N
MW181.63 g/mol
LogP3.24
Rot. Bonds3

About 1-(azidomethyl)-4-(chloromethyl)benzene

1-(azidomethyl)-4-(chloromethyl)benzene (PubChem CID 102388598) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 1-(azidomethyl)-4-(chloromethyl)benzene.

Molecular Properties

Compound Name1-(azidomethyl)-4-(chloromethyl)benzene
PubChem CID102388598
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name1-(azidomethyl)-4-(chloromethyl)benzene
SMILES[N-]=[N+]=NCc1ccc(CCl)cc1
InChIInChI=1S/C8H8ClN3/c9-5-7-1-3-8(4-2-7)6-11-12-10/h1-4H,5-6H2
InChIKeyRHORKLSOASFXLY-UHFFFAOYSA-N
XLogP3.24
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 53.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-(chloromethyl)benzene?
The IUPAC name of 1-(azidomethyl)-4-(chloromethyl)benzene (CID 102388598) is 1-(azidomethyl)-4-(chloromethyl)benzene.
What is the SMILES notation for 1-(azidomethyl)-4-(chloromethyl)benzene?
The canonical SMILES for 1-(azidomethyl)-4-(chloromethyl)benzene is [N-]=[N+]=NCc1ccc(CCl)cc1.
What is the InChIKey of 1-(azidomethyl)-4-(chloromethyl)benzene?
The InChIKey is RHORKLSOASFXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c9-5-7-1-3-8(4-2-7)6-11-12-10/h1-4H,5-6H2.
What are the key properties of 1-(azidomethyl)-4-(chloromethyl)benzene?
1-(azidomethyl)-4-(chloromethyl)benzene has a molecular weight of 181.63 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-4-(chloromethyl)benzene is sourced from PubChem (CID 102388598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).