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

C10H15N3 — CID 59076594

IUPAC(3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene
SMILESC=C[C@@H]1CC(C)=C[C@H](N=[N+]=[N-])C1C
InChIInChI=1S/C10H15N3/c1-4-9-5-7(2)6-10(8(9)3)12-13-11/h4,6,8-10H,1,5H2,2-3H3/t8?,9-,10+/m1/s1
InChIKeySPNLAKIWLAPMIB-XVBQNVSMSA-N
MW177.25 g/mol
LogP3.45
Rot. Bonds2

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

(3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene (PubChem CID 59076594) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is (3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene.

Molecular Properties

Compound Name(3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene
PubChem CID59076594
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name(3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene
SMILESC=C[C@@H]1CC(C)=C[C@H](N=[N+]=[N-])C1C
InChIInChI=1S/C10H15N3/c1-4-9-5-7(2)6-10(8(9)3)12-13-11/h4,6,8-10H,1,5H2,2-3H3/t8?,9-,10+/m1/s1
InChIKeySPNLAKIWLAPMIB-XVBQNVSMSA-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

3-Azido-1,5,5-trimethyl-1-cyclohexene
CID 10888275
3-(Azidomethyl)-1-methylcyclohexene
CID 18621683
(5E,9E)-3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
CID 22811412
2(R),3(S),7-trimethyl-1-azido-6-octene
CID 22872575
(5Z,9Z)-3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
CID 23455928
(1Z,6R)-5-azido-6-methylcyclooctene
CID 54535354
3,12-Di-(2-pentyl)-1,2-diaza-1,5,9-cyclododecatriene
CID 56611263
3,4,4a,5,8,8a-Hexahydrocinnoline
CID 56981779
1-(2-azidopropyl)-7-methyl-4,5-dihydro-1H-indene
CID 57000653
1-[(2S)-2-azidopropyl]-7-methyl-4,5-dihydro-1H-indene
CID 57004198
(E,3R,4R,5R)-3-azido-4,5-dimethylnonadec-7-ene
CID 57679906
(3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene
CID 58150819

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene?
The IUPAC name of (3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene (CID 59076594) is (3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene.
What is the SMILES notation for (3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene?
The canonical SMILES for (3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene is C=C[C@@H]1CC(C)=C[C@H](N=[N+]=[N-])C1C.
What is the InChIKey of (3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene?
The InChIKey is SPNLAKIWLAPMIB-XVBQNVSMSA-N. The full InChI is InChI=1S/C10H15N3/c1-4-9-5-7(2)6-10(8(9)3)12-13-11/h4,6,8-10H,1,5H2,2-3H3/t8?,9-,10+/m1/s1.
What are the key properties of (3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene?
(3R,5S)-3-azido-5-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 (3R,5S)-3-azido-5-ethenyl-1,4-dimethylcyclohexene is sourced from PubChem (CID 59076594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).