2-azido-4-methylbenzonitrile

C8H6N4 — CID 80583819

IUPAC2-azido-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N=[N+]=[N-])c1
InChIInChI=1S/C8H6N4/c1-6-2-3-7(5-9)8(4-6)11-12-10/h2-4H,1H3
InChIKeyNLDWPRBLCFVZTA-UHFFFAOYSA-N
MW158.16 g/mol
LogP2.81
Rot. Bonds1

About 2-azido-4-methylbenzonitrile

2-azido-4-methylbenzonitrile (PubChem CID 80583819) has the molecular formula C8H6N4 and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-azido-4-methylbenzonitrile.

Molecular Properties

Compound Name2-azido-4-methylbenzonitrile
PubChem CID80583819
Molecular FormulaC8H6N4
Molecular Weight158.16 g/mol
Exact Mass158.06
IUPAC Name2-azido-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N=[N+]=[N-])c1
InChIInChI=1S/C8H6N4/c1-6-2-3-7(5-9)8(4-6)11-12-10/h2-4H,1H3
InChIKeyNLDWPRBLCFVZTA-UHFFFAOYSA-N
XLogP2.81
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 52.81
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 2-azido-4-methylbenzonitrile?
The IUPAC name of 2-azido-4-methylbenzonitrile (CID 80583819) is 2-azido-4-methylbenzonitrile.
What is the SMILES notation for 2-azido-4-methylbenzonitrile?
The canonical SMILES for 2-azido-4-methylbenzonitrile is Cc1ccc(C#N)c(N=[N+]=[N-])c1.
What is the InChIKey of 2-azido-4-methylbenzonitrile?
The InChIKey is NLDWPRBLCFVZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4/c1-6-2-3-7(5-9)8(4-6)11-12-10/h2-4H,1H3.
What are the key properties of 2-azido-4-methylbenzonitrile?
2-azido-4-methylbenzonitrile has a molecular weight of 158.16 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-4-methylbenzonitrile is sourced from PubChem (CID 80583819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).