(1-azido-2-chloroethyl)benzene

C8H8ClN3 — CID 13032303

IUPAC(1-azido-2-chloroethyl)benzene
SMILES[N-]=[N+]=NC(CCl)c1ccccc1
InChIInChI=1S/C8H8ClN3/c9-6-8(11-12-10)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyYUDAKCWAMNPZAM-UHFFFAOYSA-N
MW181.63 g/mol
LogP3.28
Rot. Bonds3

About (1-azido-2-chloroethyl)benzene

(1-azido-2-chloroethyl)benzene (PubChem CID 13032303) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is (1-azido-2-chloroethyl)benzene.

Molecular Properties

Compound Name(1-azido-2-chloroethyl)benzene
PubChem CID13032303
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name(1-azido-2-chloroethyl)benzene
SMILES[N-]=[N+]=NC(CCl)c1ccccc1
InChIInChI=1S/C8H8ClN3/c9-6-8(11-12-10)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyYUDAKCWAMNPZAM-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
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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Related Compounds

[(1R)-1,3-diazido-3-phenylpropyl]benzene
CID 173489253
(1,4-diazido-4-phenylbut-2-enyl)benzene
CID 139947200
4-azido-4-phenylbutanenitrile
CID 150477544
[azido(fluoro)methyl]benzene
CID 123240072
[(2S,3S)-3-azidobutan-2-yl]benzene
CID 131049282
azido(phenyl)methanol
CID 59611949
[azido(phenyl)methyl]benzene;molecular hydrogen
CID 167689776
[(1R,2R)-1,2-diazidopropyl]benzene
CID 153288330
1-azidoethylbenzene;rutherfordium
CID 164682977
(1R)-2-azido-1-phenylpropan-1-ol
CID 89372094
[(1S)-1-azido-2-but-2-ynoxyethyl]benzene
CID 42611443
1-[(1R)-1-azidopropyl]-3-methylbenzene
CID 130543467

Frequently Asked Questions

What is the IUPAC name of (1-azido-2-chloroethyl)benzene?
The IUPAC name of (1-azido-2-chloroethyl)benzene (CID 13032303) is (1-azido-2-chloroethyl)benzene.
What is the SMILES notation for (1-azido-2-chloroethyl)benzene?
The canonical SMILES for (1-azido-2-chloroethyl)benzene is [N-]=[N+]=NC(CCl)c1ccccc1.
What is the InChIKey of (1-azido-2-chloroethyl)benzene?
The InChIKey is YUDAKCWAMNPZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c9-6-8(11-12-10)7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of (1-azido-2-chloroethyl)benzene?
(1-azido-2-chloroethyl)benzene has a molecular weight of 181.63 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azido-2-chloroethyl)benzene is sourced from PubChem (CID 13032303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).