cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol

C14H17NO — CID 147527605

IUPACcis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol
SMILES[C-]#[N+]c1ccc([C@H]2CCCC[C@H]2O)cc1C
InChIInChI=1S/C14H17NO/c1-10-9-11(7-8-13(10)15-2)12-5-3-4-6-14(12)16/h7-9,12,14,16H,3-6H2,1H3/t12-,14-/m1/s1
InChIKeyFMJXEDISUCEIMV-TZMCWYRMSA-N
MW215.30 g/mol
LogP3.56
Rot. Bonds1

About cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol

cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol (PubChem CID 147527605) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol
PubChem CID147527605
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Namecis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol
SMILES[C-]#[N+]c1ccc([C@H]2CCCC[C@H]2O)cc1C
InChIInChI=1S/C14H17NO/c1-10-9-11(7-8-13(10)15-2)12-5-3-4-6-14(12)16/h7-9,12,14,16H,3-6H2,1H3/t12-,14-/m1/s1
InChIKeyFMJXEDISUCEIMV-TZMCWYRMSA-N
XLogP3.56
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol?
The IUPAC name of cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol (CID 147527605) is cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol is [C-]#[N+]c1ccc([C@H]2CCCC[C@H]2O)cc1C.
What is the InChIKey of cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol?
The InChIKey is FMJXEDISUCEIMV-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H17NO/c1-10-9-11(7-8-13(10)15-2)12-5-3-4-6-14(12)16/h7-9,12,14,16H,3-6H2,1H3/t12-,14-/m1/s1.
What are the key properties of cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol?
cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol has a molecular weight of 215.30 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-(4-isocyano-3-methylphenyl)cyclohexan-1-ol is sourced from PubChem (CID 147527605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).