(1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane

C10H19N3 — CID 96930704

IUPAC(1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C10H19N3/c1-7(2)9-5-4-8(3)6-10(9)12-13-11/h7-10H,4-6H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyJWXCHQXAHQOURC-LPEHRKFASA-N
MW181.28 g/mol
LogP3.76
Rot. Bonds2

About (1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane

(1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 96930704) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is (1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane
PubChem CID96930704
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name(1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C10H19N3/c1-7(2)9-5-4-8(3)6-10(9)12-13-11/h7-10H,4-6H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyJWXCHQXAHQOURC-LPEHRKFASA-N
XLogP3.76
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 53.76
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4R)-2-azido-4-methyl-1-propan-2-ylcyclohexane
CID 11579227
trans-(1R,4S)-4-methyl-2-nitroso-1-propan-2-ylcyclohexane
CID 54349624
(1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane
CID 124566817
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
dimethyl-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannane
CID 177420575
(1R,2R,4S)-2-fluoro-4-methyl-1-propan-2-ylcyclohexane
CID 135011931
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate
CID 135442240
(2R)-1,4-dimethyl-2-propan-2-ylcyclohexane
CID 149206895
1-(5-methyl-2-propan-2-ylcyclohexyl)ethane-1,2-diol
CID 67111388
hexakis[(-)-menthyl]distannane
CID 86177037
(1S,2S,4R)-4-methyl-2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]diselanyl]-1-propan-2-ylcyclohexane
CID 11843401
(1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]diselanyl]-1-propan-2-ylcyclohexane
CID 11843260

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane (CID 96930704) is (1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane is CC(C)[C@@H]1CC[C@H](C)C[C@H]1N=[N+]=[N-].
What is the InChIKey of (1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is JWXCHQXAHQOURC-LPEHRKFASA-N. The full InChI is InChI=1S/C10H19N3/c1-7(2)9-5-4-8(3)6-10(9)12-13-11/h7-10H,4-6H2,1-3H3/t8-,9-,10+/m0/s1.
What are the key properties of (1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 181.28 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 96930704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).