(3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene

C11H17N3 — CID 59076509

IUPAC(3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene
SMILESC=CC[C@H]1C=C(C)C[C@H](N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C11H17N3/c1-4-5-10-6-8(2)7-11(9(10)3)13-14-12/h4,6,9-11H,1,5,7H2,2-3H3/t9-,10-,11-/m0/s1
InChIKeyIGCXDQTWHLELLV-DCAQKATOSA-N
MW191.28 g/mol
LogP3.84
Rot. Bonds3

About (3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene

(3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene (PubChem CID 59076509) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is (3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene.

Molecular Properties

Compound Name(3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene
PubChem CID59076509
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name(3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene
SMILESC=CC[C@H]1C=C(C)C[C@H](N=[N+]=[N-])[C@H]1C
InChIInChI=1S/C11H17N3/c1-4-5-10-6-8(2)7-11(9(10)3)13-14-12/h4,6,9-11H,1,5,7H2,2-3H3/t9-,10-,11-/m0/s1
InChIKeyIGCXDQTWHLELLV-DCAQKATOSA-N
XLogP3.84
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 53.84
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
(3R,4R)-4-azido-3-methylundec-1-ene
CID 10560363
4-(2-Azido-6-methylhept-5-en-2-yl)-1-methylcyclohexene
CID 134860258
trans-(1S,4R)-2-[(E,3S)-3-azidohex-1-enyl]-4-methyl-1-propan-2-ylcyclohexane
CID 134984942
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
(5E,9E)-3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
CID 22811412
(5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene
CID 22812441
2(R),3(S),7-trimethyl-1-azido-6-octene
CID 22872575
(5Z,9Z)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene
CID 23455926

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene?
The IUPAC name of (3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene (CID 59076509) is (3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene.
What is the SMILES notation for (3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene?
The canonical SMILES for (3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene is C=CC[C@H]1C=C(C)C[C@H](N=[N+]=[N-])[C@H]1C.
What is the InChIKey of (3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene?
The InChIKey is IGCXDQTWHLELLV-DCAQKATOSA-N. The full InChI is InChI=1S/C11H17N3/c1-4-5-10-6-8(2)7-11(9(10)3)13-14-12/h4,6,9-11H,1,5,7H2,2-3H3/t9-,10-,11-/m0/s1.
What are the key properties of (3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene?
(3S,4S,5S)-5-azido-1,4-dimethyl-3-prop-2-enylcyclohexene has a molecular weight of 191.28 g/mol, XLogP of 3.84, 3 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-1,4-dimethyl-3-prop-2-enylcyclohexene is sourced from PubChem (CID 59076509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).