(3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene

C9H15N3 — CID 58150819

IUPAC(3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene
SMILESCC1=C[C@H](C)[C@H](N=[N+]=[N-])[C@H](C)C1
InChIInChI=1S/C9H15N3/c1-6-4-7(2)9(11-12-10)8(3)5-6/h4,7-9H,5H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyZGEKPRFYEQFWIX-YIZRAAEISA-N
MW165.24 g/mol
LogP3.29
Rot. Bonds1

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

(3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene (PubChem CID 58150819) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is (3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene.

Molecular Properties

Compound Name(3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene
PubChem CID58150819
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name(3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene
SMILESCC1=C[C@H](C)[C@H](N=[N+]=[N-])[C@H](C)C1
InChIInChI=1S/C9H15N3/c1-6-4-7(2)9(11-12-10)8(3)5-6/h4,7-9H,5H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyZGEKPRFYEQFWIX-YIZRAAEISA-N
XLogP3.29
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 53.29
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

1,3,4,5-tetramethylcyclohexene
CID 12751050
(1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile
CID 11899238
(3R,4R,5S)-5-azido-3-methoxy-1,4-dimethylcyclohexene
CID 140651662
N,N-dimethyl-1-[(1S,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 98157758
N,N-dimethyl-1-[(1R,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 40543075
trimethyl-[[(1R,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium
CID 11891418
N-methyl-1-[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 7302881
(3S)-1,3-dimethylcyclobutene
CID 58737300
trans-(1S,2S)-1-(15N)azido-2-methylcyclopropane
CID 10749143
4-methoxy-1,3-dimethylcyclopentene
CID 174381720
(3R,4S)-3-ethyl-1,4-dimethylcyclopentene
CID 163464724
(2R,4S)-4-methyl-2-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxane
CID 11900413

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene?
The IUPAC name of (3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene (CID 58150819) is (3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene.
What is the SMILES notation for (3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene?
The canonical SMILES for (3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene is CC1=C[C@H](C)[C@H](N=[N+]=[N-])[C@H](C)C1.
What is the InChIKey of (3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene?
The InChIKey is ZGEKPRFYEQFWIX-YIZRAAEISA-N. The full InChI is InChI=1S/C9H15N3/c1-6-4-7(2)9(11-12-10)8(3)5-6/h4,7-9H,5H2,1-3H3/t7-,8+,9-/m0/s1.
What are the key properties of (3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene?
(3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene has a molecular weight of 165.24 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene is sourced from PubChem (CID 58150819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).