(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate

C19H20N2O3 — CID 59790546

IUPAC(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(CC3CO3)CC2)ccc(C)c1C#N
InChIInChI=1S/C19H20N2O3/c1-12-3-8-17(18(21-2)16(12)10-20)24-19(22)14-6-4-13(5-7-14)9-15-11-23-15/h3,8,13-15H,4-7,9,11H2,1H3
InChIKeyLPHXROQKCTVASC-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.92
Rot. Bonds4

About (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate

(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate (PubChem CID 59790546) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
PubChem CID59790546
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(CC3CO3)CC2)ccc(C)c1C#N
InChIInChI=1S/C19H20N2O3/c1-12-3-8-17(18(21-2)16(12)10-20)24-19(22)14-6-4-13(5-7-14)9-15-11-23-15/h3,8,13-15H,4-7,9,11H2,1H3
InChIKeyLPHXROQKCTVASC-UHFFFAOYSA-N
XLogP3.92
TPSA66.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate (CID 59790546) is (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate is [C-]#[N+]c1c(OC(=O)C2CCC(CC3CO3)CC2)ccc(C)c1C#N.
What is the InChIKey of (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate?
The InChIKey is LPHXROQKCTVASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12-3-8-17(18(21-2)16(12)10-20)24-19(22)14-6-4-13(5-7-14)9-15-11-23-15/h3,8,13-15H,4-7,9,11H2,1H3.
What are the key properties of (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate?
(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59790546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).