(4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene

C11H15NO — CID 139707102

IUPAC(4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@@H]1CCC(C)=C(N=C=O)C1
InChIInChI=1S/C11H15NO/c1-8(2)10-5-4-9(3)11(6-10)12-7-13/h10H,1,4-6H2,2-3H3/t10-/m1/s1
InChIKeyPYHZGBAWHNCPKY-SNVBAGLBSA-N
MW177.25 g/mol
LogP2.97
Rot. Bonds2

About (4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene

(4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene (PubChem CID 139707102) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name(4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene
PubChem CID139707102
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@@H]1CCC(C)=C(N=C=O)C1
InChIInChI=1S/C11H15NO/c1-8(2)10-5-4-9(3)11(6-10)12-7-13/h10H,1,4-6H2,2-3H3/t10-/m1/s1
InChIKeyPYHZGBAWHNCPKY-SNVBAGLBSA-N
XLogP2.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.97
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate
CID 139659428
tris[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] borate
CID 139768639
(5R)-5-prop-1-en-2-ylpiperidin-2-one
CID 89476530
(5S,8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,4,5,6,7,8,8a-octahydroazulene
CID 15834756
molecular hydrogen;(5R)-5-prop-1-en-2-ylpiperidin-2-one
CID 144543006
(3S)-3,8-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one
CID 89486334
acetic acid;cis-(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol
CID 170839757
(4R)-2-deuterio-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 10796799
(5R)-2-methyl-5-prop-1-en-2-ylcyclopentene-1-carbaldehyde
CID 12634576
(1R,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
CID 124524881
[(7R)-1-methyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-yl] acetate
CID 14681772
isocyanic acid;1-methyl-4-prop-1-en-2-ylcyclohexane
CID 87750066

Frequently Asked Questions

What is the IUPAC name of (4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of (4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene (CID 139707102) is (4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for (4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for (4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene is C=C(C)[C@@H]1CCC(C)=C(N=C=O)C1.
What is the InChIKey of (4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene?
The InChIKey is PYHZGBAWHNCPKY-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15NO/c1-8(2)10-5-4-9(3)11(6-10)12-7-13/h10H,1,4-6H2,2-3H3/t10-/m1/s1.
What are the key properties of (4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene?
(4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene has a molecular weight of 177.25 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 139707102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).