(1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane

C10H17N3 — CID 130848841

IUPAC(1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane
SMILESC=C(C)[C@H]1CC[C@H](C)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C10H17N3/c1-7(2)9-5-4-8(3)10(6-9)12-13-11/h8-10H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1
InChIKeyNTJGTSAHAVPJHJ-GUBZILKMSA-N
MW179.27 g/mol
LogP3.68
Rot. Bonds2

About (1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane

(1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane (PubChem CID 130848841) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is (1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane
PubChem CID130848841
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name(1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane
SMILESC=C(C)[C@H]1CC[C@H](C)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C10H17N3/c1-7(2)9-5-4-8(3)10(6-9)12-13-11/h8-10H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1
InChIKeyNTJGTSAHAVPJHJ-GUBZILKMSA-N
XLogP3.68
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 53.68
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

Dihydrocarvylamin
CID 129628515
(4R)-1-(2-azidopropan-2-yl)-4-methyl-2-methylidenecyclohexane
CID 134939726
5-Methyl-2-prop-1-en-2-ylcyclohexan-1-amine
CID 89840300
(4S,7R)-4-methyl-7-prop-1-en-2-yl-1,2-diazaspiro[2.5]oct-1-ene
CID 126712981
4-Methyl-7-prop-1-en-2-yl-1,2-diazaspiro[2.5]oct-1-ene
CID 126713060
(4R,7R)-4-methyl-7-prop-1-en-2-yl-1,2-diazaspiro[2.5]oct-1-ene
CID 135334684
Methyl-(2-methyl-4-methylidenecyclohexyl)diazene
CID 145563996
5-Prop-1-en-2-yl-2,3-diazabicyclo[2.2.2]oct-2-ene
CID 45092734
1-(1-Azidopropyl)-2-methylidenecyclohexane
CID 101733746
(1R,2R,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 101766508
(1R,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-amine
CID 130979836

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane?
The IUPAC name of (1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane (CID 130848841) is (1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane.
What is the SMILES notation for (1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane?
The canonical SMILES for (1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane is C=C(C)[C@H]1CC[C@H](C)[C@@H](N=[N+]=[N-])C1.
What is the InChIKey of (1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane?
The InChIKey is NTJGTSAHAVPJHJ-GUBZILKMSA-N. The full InChI is InChI=1S/C10H17N3/c1-7(2)9-5-4-8(3)10(6-9)12-13-11/h8-10H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1.
What are the key properties of (1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane?
(1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane has a molecular weight of 179.27 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-azido-1-methyl-4-prop-1-en-2-ylcyclohexane is sourced from PubChem (CID 130848841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).