3-azido-1-methylcyclohexene

C7H11N3 — CID 11073491

IUPAC3-azido-1-methylcyclohexene
SMILESCC1=CC(N=[N+]=[N-])CCC1
InChIInChI=1S/C7H11N3/c1-6-3-2-4-7(5-6)9-10-8/h5,7H,2-4H2,1H3
InChIKeyKIDBMNJZPKFFQU-UHFFFAOYSA-N
MW137.19 g/mol
LogP2.80
Rot. Bonds1

About 3-azido-1-methylcyclohexene

3-azido-1-methylcyclohexene (PubChem CID 11073491) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 3-azido-1-methylcyclohexene.

Molecular Properties

Compound Name3-azido-1-methylcyclohexene
PubChem CID11073491
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name3-azido-1-methylcyclohexene
SMILESCC1=CC(N=[N+]=[N-])CCC1
InChIInChI=1S/C7H11N3/c1-6-3-2-4-7(5-6)9-10-8/h5,7H,2-4H2,1H3
InChIKeyKIDBMNJZPKFFQU-UHFFFAOYSA-N
XLogP2.80
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 52.80
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-1-methylcyclohexene?
The IUPAC name of 3-azido-1-methylcyclohexene (CID 11073491) is 3-azido-1-methylcyclohexene.
What is the SMILES notation for 3-azido-1-methylcyclohexene?
The canonical SMILES for 3-azido-1-methylcyclohexene is CC1=CC(N=[N+]=[N-])CCC1.
What is the InChIKey of 3-azido-1-methylcyclohexene?
The InChIKey is KIDBMNJZPKFFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3/c1-6-3-2-4-7(5-6)9-10-8/h5,7H,2-4H2,1H3.
What are the key properties of 3-azido-1-methylcyclohexene?
3-azido-1-methylcyclohexene has a molecular weight of 137.19 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-methylcyclohexene is sourced from PubChem (CID 11073491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).