3-(azidomethyl)-1-methylcyclohexene

C8H13N3 — CID 18621683

IUPAC3-(azidomethyl)-1-methylcyclohexene
SMILESCC1=CC(CN=[N+]=[N-])CCC1
InChIInChI=1S/C8H13N3/c1-7-3-2-4-8(5-7)6-10-11-9/h5,8H,2-4,6H2,1H3
InChIKeyDZWQHVRTQQMFQM-UHFFFAOYSA-N
MW151.21 g/mol
LogP3.04
Rot. Bonds2

About 3-(azidomethyl)-1-methylcyclohexene

3-(azidomethyl)-1-methylcyclohexene (PubChem CID 18621683) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-(azidomethyl)-1-methylcyclohexene.

Molecular Properties

Compound Name3-(azidomethyl)-1-methylcyclohexene
PubChem CID18621683
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name3-(azidomethyl)-1-methylcyclohexene
SMILESCC1=CC(CN=[N+]=[N-])CCC1
InChIInChI=1S/C8H13N3/c1-7-3-2-4-8(5-7)6-10-11-9/h5,8H,2-4,6H2,1H3
InChIKeyDZWQHVRTQQMFQM-UHFFFAOYSA-N
XLogP3.04
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 53.04
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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Related Compounds

3-(Azidomethyl)cyclohexene
CID 118272396
Citronellyl azide
CID 11412737
(6R)-8-azido-2,6-dimethyloct-2-ene
CID 135039163
3-(Azidomethyl)-1-ethylcyclohexene
CID 18621673
1-(Azidomethyl)-3-methylcyclopentene
CID 18621676
2(R),3(S),7-trimethyl-1-azido-6-octene
CID 22872575
(3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene
CID 58150819
(3R,4S,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene
CID 59076484
(3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene
CID 59076509
(3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene
CID 59076562
(3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene
CID 59076594
(2,5-Dimethylcyclohex-2-en-1-yl)diazene
CID 89546457

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-1-methylcyclohexene?
The IUPAC name of 3-(azidomethyl)-1-methylcyclohexene (CID 18621683) is 3-(azidomethyl)-1-methylcyclohexene.
What is the SMILES notation for 3-(azidomethyl)-1-methylcyclohexene?
The canonical SMILES for 3-(azidomethyl)-1-methylcyclohexene is CC1=CC(CN=[N+]=[N-])CCC1.
What is the InChIKey of 3-(azidomethyl)-1-methylcyclohexene?
The InChIKey is DZWQHVRTQQMFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-7-3-2-4-8(5-7)6-10-11-9/h5,8H,2-4,6H2,1H3.
What are the key properties of 3-(azidomethyl)-1-methylcyclohexene?
3-(azidomethyl)-1-methylcyclohexene has a molecular weight of 151.21 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-1-methylcyclohexene is sourced from PubChem (CID 18621683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).