1,3-diazido-2-methylbenzene

C7H6N6 — CID 71379514

IUPAC1,3-diazido-2-methylbenzene
SMILESCc1c(N=[N+]=[N-])cccc1N=[N+]=[N-]
InChIInChI=1S/C7H6N6/c1-5-6(10-12-8)3-2-4-7(5)11-13-9/h2-4H,1H3
InChIKeyQKXIYRJSJBECNX-UHFFFAOYSA-N
MW174.17 g/mol
LogP3.88
Rot. Bonds2

About 1,3-diazido-2-methylbenzene

1,3-diazido-2-methylbenzene (PubChem CID 71379514) has the molecular formula C7H6N6 and a molecular weight of 174.17 g/mol. Its IUPAC name is 1,3-diazido-2-methylbenzene.

Molecular Properties

Compound Name1,3-diazido-2-methylbenzene
PubChem CID71379514
Molecular FormulaC7H6N6
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Name1,3-diazido-2-methylbenzene
SMILESCc1c(N=[N+]=[N-])cccc1N=[N+]=[N-]
InChIInChI=1S/C7H6N6/c1-5-6(10-12-8)3-2-4-7(5)11-13-9/h2-4H,1H3
InChIKeyQKXIYRJSJBECNX-UHFFFAOYSA-N
XLogP3.88
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 53.88
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 1,3-diazido-2-methylbenzene?
The IUPAC name of 1,3-diazido-2-methylbenzene (CID 71379514) is 1,3-diazido-2-methylbenzene.
What is the SMILES notation for 1,3-diazido-2-methylbenzene?
The canonical SMILES for 1,3-diazido-2-methylbenzene is Cc1c(N=[N+]=[N-])cccc1N=[N+]=[N-].
What is the InChIKey of 1,3-diazido-2-methylbenzene?
The InChIKey is QKXIYRJSJBECNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6/c1-5-6(10-12-8)3-2-4-7(5)11-13-9/h2-4H,1H3.
What are the key properties of 1,3-diazido-2-methylbenzene?
1,3-diazido-2-methylbenzene has a molecular weight of 174.17 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazido-2-methylbenzene is sourced from PubChem (CID 71379514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).