2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene

C10H15N3 — CID 130004643

IUPAC2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)C1CCC(C)=C(N=[N+]=[N-])C1
InChIInChI=1S/C10H15N3/c1-7(2)9-5-4-8(3)10(6-9)12-13-11/h9H,1,4-6H2,2-3H3
InChIKeyVSHAAIUIENSJFQ-UHFFFAOYSA-N
MW177.25 g/mol
LogP3.95
Rot. Bonds2

About 2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene

2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene (PubChem CID 130004643) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene
PubChem CID130004643
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)C1CCC(C)=C(N=[N+]=[N-])C1
InChIInChI=1S/C10H15N3/c1-7(2)9-5-4-8(3)10(6-9)12-13-11/h9H,1,4-6H2,2-3H3
InChIKeyVSHAAIUIENSJFQ-UHFFFAOYSA-N
XLogP3.95
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 53.95
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 2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of 2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene (CID 130004643) is 2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for 2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for 2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene is C=C(C)C1CCC(C)=C(N=[N+]=[N-])C1.
What is the InChIKey of 2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene?
The InChIKey is VSHAAIUIENSJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-7(2)9-5-4-8(3)10(6-9)12-13-11/h9H,1,4-6H2,2-3H3.
What are the key properties of 2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene?
2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene has a molecular weight of 177.25 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-methyl-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 130004643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).