4-methylbenzoyl azide

C8H7N3O — CID 3673429

IUPAC4-methylbenzoyl azide
SMILESCc1ccc(C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C8H7N3O/c1-6-2-4-7(5-3-6)8(12)10-11-9/h2-5H,1H3
InChIKeyRTUYNYSPUHQITK-UHFFFAOYSA-N
MW161.16 g/mol
LogP2.45
Rot. Bonds1

About 4-methylbenzoyl azide

4-methylbenzoyl azide (PubChem CID 3673429) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-methylbenzoyl azide.

Molecular Properties

Compound Name4-methylbenzoyl azide
PubChem CID3673429
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name4-methylbenzoyl azide
SMILESCc1ccc(C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C8H7N3O/c1-6-2-4-7(5-3-6)8(12)10-11-9/h2-5H,1H3
InChIKeyRTUYNYSPUHQITK-UHFFFAOYSA-N
XLogP2.45
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoyl azide?
The IUPAC name of 4-methylbenzoyl azide (CID 3673429) is 4-methylbenzoyl azide.
What is the SMILES notation for 4-methylbenzoyl azide?
The canonical SMILES for 4-methylbenzoyl azide is Cc1ccc(C(=O)N=[N+]=[N-])cc1.
What is the InChIKey of 4-methylbenzoyl azide?
The InChIKey is RTUYNYSPUHQITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c1-6-2-4-7(5-3-6)8(12)10-11-9/h2-5H,1H3.
What are the key properties of 4-methylbenzoyl azide?
4-methylbenzoyl azide has a molecular weight of 161.16 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzoyl azide is sourced from PubChem (CID 3673429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).