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

C11H19NO — CID 124566817

IUPAC(1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1N=C=O
InChIInChI=1S/C11H19NO/c1-8(2)10-5-4-9(3)6-11(10)12-7-13/h8-11H,4-6H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyDALTWRUIQGCZGM-MXWKQRLJSA-N
MW181.28 g/mol
LogP2.78
Rot. Bonds2

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

(1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 124566817) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane
PubChem CID124566817
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1N=C=O
InChIInChI=1S/C11H19NO/c1-8(2)10-5-4-9(3)6-11(10)12-7-13/h8-11H,4-6H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyDALTWRUIQGCZGM-MXWKQRLJSA-N
XLogP2.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,4S)-4-methyl-2-nitroso-1-propan-2-ylcyclohexane
CID 54349624
(1S,2R,4S)-2-azido-4-methyl-1-propan-2-ylcyclohexane
CID 96930704
(1R,2R,4R)-2-azido-4-methyl-1-propan-2-ylcyclohexane
CID 11579227
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
hexakis[(-)-menthyl]distannane
CID 86177037
5-methyl-N-oxo-2-propan-2-ylcyclohexane-1-carboxamide
CID 87694717
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
bis[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-ynedioate
CID 11868487
(1R,2R,4S)-2-fluoro-4-methyl-1-propan-2-ylcyclohexane
CID 135011931
dimethyl-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannane
CID 177420575
(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
CID 93286230
4-methyl-2-[3-(5-methyl-2-propan-2-ylcyclohexyl)buta-1,3-dien-2-yl]-1-propan-2-ylcyclohexane
CID 54004505

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane (CID 124566817) is (1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1N=C=O.
What is the InChIKey of (1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is DALTWRUIQGCZGM-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H19NO/c1-8(2)10-5-4-9(3)6-11(10)12-7-13/h8-11H,4-6H2,1-3H3/t9-,10-,11+/m1/s1.
What are the key properties of (1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane?
(1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 181.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 124566817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).