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

C25H30N2O3 — CID 59790856

IUPAC(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(C3CCC(CC4CO4)CC3)CC2)ccc(C)c1C#N
InChIInChI=1S/C25H30N2O3/c1-16-3-12-23(24(27-2)22(16)14-26)30-25(28)20-10-8-19(9-11-20)18-6-4-17(5-7-18)13-21-15-29-21/h3,12,17-21H,4-11,13,15H2,1H3
InChIKeyQRGSKTGVSJHGQG-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.72
Rot. Bonds5

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

(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 59790856) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate
PubChem CID59790856
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(C3CCC(CC4CO4)CC3)CC2)ccc(C)c1C#N
InChIInChI=1S/C25H30N2O3/c1-16-3-12-23(24(27-2)22(16)14-26)30-25(28)20-10-8-19(9-11-20)18-6-4-17(5-7-18)13-21-15-29-21/h3,12,17-21H,4-11,13,15H2,1H3
InChIKeyQRGSKTGVSJHGQG-UHFFFAOYSA-N
XLogP5.72
TPSA66.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.72
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-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate (CID 59790856) is (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate is [C-]#[N+]c1c(OC(=O)C2CCC(C3CCC(CC4CO4)CC3)CC2)ccc(C)c1C#N.
What is the InChIKey of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is QRGSKTGVSJHGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-16-3-12-23(24(27-2)22(16)14-26)30-25(28)20-10-8-19(9-11-20)18-6-4-17(5-7-18)13-21-15-29-21/h3,12,17-21H,4-11,13,15H2,1H3.
What are the key properties of (3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate?
(3-cyano-2-isocyano-4-methylphenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 5.72, 5 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-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59790856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).