1-azido-2-(chloromethyl)-4-methylbenzene

C8H8ClN3 — CID 10464942

IUPAC1-azido-2-(chloromethyl)-4-methylbenzene
SMILESCc1ccc(N=[N+]=[N-])c(CCl)c1
InChIInChI=1S/C8H8ClN3/c1-6-2-3-8(11-12-10)7(4-6)5-9/h2-4H,5H2,1H3
InChIKeyOHTRLMFEFRURKK-UHFFFAOYSA-N
MW181.63 g/mol
LogP3.68
Rot. Bonds2

About 1-azido-2-(chloromethyl)-4-methylbenzene

1-azido-2-(chloromethyl)-4-methylbenzene (PubChem CID 10464942) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 1-azido-2-(chloromethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-azido-2-(chloromethyl)-4-methylbenzene
PubChem CID10464942
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name1-azido-2-(chloromethyl)-4-methylbenzene
SMILESCc1ccc(N=[N+]=[N-])c(CCl)c1
InChIInChI=1S/C8H8ClN3/c1-6-2-3-8(11-12-10)7(4-6)5-9/h2-4H,5H2,1H3
InChIKeyOHTRLMFEFRURKK-UHFFFAOYSA-N
XLogP3.68
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 53.68
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-azido-2-(chloromethyl)-4-methylbenzene?
The IUPAC name of 1-azido-2-(chloromethyl)-4-methylbenzene (CID 10464942) is 1-azido-2-(chloromethyl)-4-methylbenzene.
What is the SMILES notation for 1-azido-2-(chloromethyl)-4-methylbenzene?
The canonical SMILES for 1-azido-2-(chloromethyl)-4-methylbenzene is Cc1ccc(N=[N+]=[N-])c(CCl)c1.
What is the InChIKey of 1-azido-2-(chloromethyl)-4-methylbenzene?
The InChIKey is OHTRLMFEFRURKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c1-6-2-3-8(11-12-10)7(4-6)5-9/h2-4H,5H2,1H3.
What are the key properties of 1-azido-2-(chloromethyl)-4-methylbenzene?
1-azido-2-(chloromethyl)-4-methylbenzene has a molecular weight of 181.63 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-(chloromethyl)-4-methylbenzene is sourced from PubChem (CID 10464942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).