(3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene

C10H15N3 — CID 59076562

IUPAC(3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene
SMILESC=C[C@H]1C=C(C)C[C@H](N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C10H15N3/c1-4-9-5-7(2)6-10(8(9)3)12-13-11/h4-5,8-10H,1,6H2,2-3H3/t8-,9-,10-/m0/s1
InChIKeyFWZHRCWGIYTYFF-GUBZILKMSA-N
MW177.25 g/mol
LogP3.45
Rot. Bonds2

About (3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene

(3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene (PubChem CID 59076562) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is (3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene.

Molecular Properties

Compound Name(3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene
PubChem CID59076562
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name(3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene
SMILESC=C[C@H]1C=C(C)C[C@H](N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C10H15N3/c1-4-9-5-7(2)6-10(8(9)3)12-13-11/h4-5,8-10H,1,6H2,2-3H3/t8-,9-,10-/m0/s1
InChIKeyFWZHRCWGIYTYFF-GUBZILKMSA-N
XLogP3.45
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 ≤ 53.45
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(2-azidopropan-2-yl)-1-methylcyclohexene
CID 135030611
4-(2-Azidopropan-2-yl)-1-methylcyclohex-1-ene
CID 13682007
(4R)-4-(2-azidopropan-2-yl)-1-methylcyclohexene
CID 11830023
3-(Azidomethyl)-1-ethylcyclohexene
CID 18621673
3-(Azidomethyl)-1-methylcyclohexene
CID 18621683
(1Z,6R)-5-azido-6-methylcyclooctene
CID 54535354
(3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene
CID 58150819
(3R,4S,5S)-3-azido-1,4-dimethyl-5-prop-2-enylcyclohexene
CID 59076472
(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
(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 (3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene?
The IUPAC name of (3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene (CID 59076562) is (3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene.
What is the SMILES notation for (3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene?
The canonical SMILES for (3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene is C=C[C@H]1C=C(C)C[C@H](N=[N+]=[N-])[C@H]1C.
What is the InChIKey of (3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene?
The InChIKey is FWZHRCWGIYTYFF-GUBZILKMSA-N. The full InChI is InChI=1S/C10H15N3/c1-4-9-5-7(2)6-10(8(9)3)12-13-11/h4-5,8-10H,1,6H2,2-3H3/t8-,9-,10-/m0/s1.
What are the key properties of (3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene?
(3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene has a molecular weight of 177.25 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-5-azido-3-ethenyl-1,4-dimethylcyclohexene is sourced from PubChem (CID 59076562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).