3-azido-1-chloro-2,4-dimethylbenzene

C8H8ClN3 — CID 151172193

IUPAC3-azido-1-chloro-2,4-dimethylbenzene
SMILESCc1ccc(Cl)c(C)c1N=[N+]=[N-]
InChIInChI=1S/C8H8ClN3/c1-5-3-4-7(9)6(2)8(5)11-12-10/h3-4H,1-2H3
InChIKeyNCNCSESSYHEGLQ-UHFFFAOYSA-N
MW181.63 g/mol
LogP3.90
Rot. Bonds1

About 3-azido-1-chloro-2,4-dimethylbenzene

3-azido-1-chloro-2,4-dimethylbenzene (PubChem CID 151172193) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 3-azido-1-chloro-2,4-dimethylbenzene.

Molecular Properties

Compound Name3-azido-1-chloro-2,4-dimethylbenzene
PubChem CID151172193
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name3-azido-1-chloro-2,4-dimethylbenzene
SMILESCc1ccc(Cl)c(C)c1N=[N+]=[N-]
InChIInChI=1S/C8H8ClN3/c1-5-3-4-7(9)6(2)8(5)11-12-10/h3-4H,1-2H3
InChIKeyNCNCSESSYHEGLQ-UHFFFAOYSA-N
XLogP3.90
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 53.90
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'}

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Related Compounds

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1-(4-azido-3,5-dichlorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-azido-1-chloro-2,4-dimethylbenzene?
The IUPAC name of 3-azido-1-chloro-2,4-dimethylbenzene (CID 151172193) is 3-azido-1-chloro-2,4-dimethylbenzene.
What is the SMILES notation for 3-azido-1-chloro-2,4-dimethylbenzene?
The canonical SMILES for 3-azido-1-chloro-2,4-dimethylbenzene is Cc1ccc(Cl)c(C)c1N=[N+]=[N-].
What is the InChIKey of 3-azido-1-chloro-2,4-dimethylbenzene?
The InChIKey is NCNCSESSYHEGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c1-5-3-4-7(9)6(2)8(5)11-12-10/h3-4H,1-2H3.
What are the key properties of 3-azido-1-chloro-2,4-dimethylbenzene?
3-azido-1-chloro-2,4-dimethylbenzene has a molecular weight of 181.63 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-chloro-2,4-dimethylbenzene is sourced from PubChem (CID 151172193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).