2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile

C15H10N6O2 — CID 9196006

IUPAC2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile
SMILESCc1ccc(-c2nnn(-c3ccc([N+](=O)[O-])cc3C#N)n2)cc1
InChIInChI=1S/C15H10N6O2/c1-10-2-4-11(5-3-10)15-17-19-20(18-15)14-7-6-13(21(22)23)8-12(14)9-16/h2-8H,1H3
InChIKeyGJXDWGVJNHCAMF-UHFFFAOYSA-N
MW306.29 g/mol
LogP2.42
Rot. Bonds3

About 2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile

2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile (PubChem CID 9196006) has the molecular formula C15H10N6O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile
PubChem CID9196006
Molecular FormulaC15H10N6O2
Molecular Weight306.29 g/mol
Exact Mass306.09
IUPAC Name2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile
SMILESCc1ccc(-c2nnn(-c3ccc([N+](=O)[O-])cc3C#N)n2)cc1
InChIInChI=1S/C15H10N6O2/c1-10-2-4-11(5-3-10)15-17-19-20(18-15)14-7-6-13(21(22)23)8-12(14)9-16/h2-8H,1H3
InChIKeyGJXDWGVJNHCAMF-UHFFFAOYSA-N
XLogP2.42
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile (CID 9196006) is 2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile is Cc1ccc(-c2nnn(-c3ccc([N+](=O)[O-])cc3C#N)n2)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile?
The InChIKey is GJXDWGVJNHCAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O2/c1-10-2-4-11(5-3-10)15-17-19-20(18-15)14-7-6-13(21(22)23)8-12(14)9-16/h2-8H,1H3.
What are the key properties of 2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile?
2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile has a molecular weight of 306.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 9196006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).