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

C19H20N2O4 — CID 59790538

IUPAC(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(OCC3CO3)CC2)ccc(C)c1C#N
InChIInChI=1S/C19H20N2O4/c1-12-3-8-17(18(21-2)16(12)9-20)25-19(22)13-4-6-14(7-5-13)23-10-15-11-24-15/h3,8,13-15H,4-7,10-11H2,1H3
InChIKeyUITLHSYWJHOXHO-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.30
Rot. Bonds5

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

(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate (PubChem CID 59790538) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate
PubChem CID59790538
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(OCC3CO3)CC2)ccc(C)c1C#N
InChIInChI=1S/C19H20N2O4/c1-12-3-8-17(18(21-2)16(12)9-20)25-19(22)13-4-6-14(7-5-13)23-10-15-11-24-15/h3,8,13-15H,4-7,10-11H2,1H3
InChIKeyUITLHSYWJHOXHO-UHFFFAOYSA-N
XLogP3.30
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ylmethoxy)cyclohexane-1-carboxylate?
The IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate (CID 59790538) is (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate is [C-]#[N+]c1c(OC(=O)C2CCC(OCC3CO3)CC2)ccc(C)c1C#N.
What is the InChIKey of (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate?
The InChIKey is UITLHSYWJHOXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12-3-8-17(18(21-2)16(12)9-20)25-19(22)13-4-6-14(7-5-13)23-10-15-11-24-15/h3,8,13-15H,4-7,10-11H2,1H3.
What are the key properties of (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate?
(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 59790538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).