4-(azidomethyl)-2-chlorobenzonitrile

C8H5ClN4 — CID 130891214

IUPAC4-(azidomethyl)-2-chlorobenzonitrile
SMILESN#Cc1ccc(CN=[N+]=[N-])cc1Cl
InChIInChI=1S/C8H5ClN4/c9-8-3-6(5-12-13-11)1-2-7(8)4-10/h1-3H,5H2
InChIKeyODINSTNCKXPBMQ-UHFFFAOYSA-N
MW192.61 g/mol
LogP3.02
Rot. Bonds2

About 4-(azidomethyl)-2-chlorobenzonitrile

4-(azidomethyl)-2-chlorobenzonitrile (PubChem CID 130891214) has the molecular formula C8H5ClN4 and a molecular weight of 192.61 g/mol. Its IUPAC name is 4-(azidomethyl)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(azidomethyl)-2-chlorobenzonitrile
PubChem CID130891214
Molecular FormulaC8H5ClN4
Molecular Weight192.61 g/mol
Exact Mass192.02
IUPAC Name4-(azidomethyl)-2-chlorobenzonitrile
SMILESN#Cc1ccc(CN=[N+]=[N-])cc1Cl
InChIInChI=1S/C8H5ClN4/c9-8-3-6(5-12-13-11)1-2-7(8)4-10/h1-3H,5H2
InChIKeyODINSTNCKXPBMQ-UHFFFAOYSA-N
XLogP3.02
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.61
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-2-chlorobenzonitrile?
The IUPAC name of 4-(azidomethyl)-2-chlorobenzonitrile (CID 130891214) is 4-(azidomethyl)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(azidomethyl)-2-chlorobenzonitrile?
The canonical SMILES for 4-(azidomethyl)-2-chlorobenzonitrile is N#Cc1ccc(CN=[N+]=[N-])cc1Cl.
What is the InChIKey of 4-(azidomethyl)-2-chlorobenzonitrile?
The InChIKey is ODINSTNCKXPBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4/c9-8-3-6(5-12-13-11)1-2-7(8)4-10/h1-3H,5H2.
What are the key properties of 4-(azidomethyl)-2-chlorobenzonitrile?
4-(azidomethyl)-2-chlorobenzonitrile has a molecular weight of 192.61 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-2-chlorobenzonitrile is sourced from PubChem (CID 130891214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).