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

C20H22N2O5 — CID 59790622

IUPAC(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(OCOCC3CO3)CC2)ccc(C)c1C#N
InChIInChI=1S/C20H22N2O5/c1-13-3-8-18(19(22-2)17(13)9-21)27-20(23)14-4-6-15(7-5-14)26-12-24-10-16-11-25-16/h3,8,14-16H,4-7,10-12H2,1H3
InChIKeyFFNNHHNUJLNWTP-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.27
Rot. Bonds7

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

(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate (PubChem CID 59790622) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
PubChem CID59790622
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)C2CCC(OCOCC3CO3)CC2)ccc(C)c1C#N
InChIInChI=1S/C20H22N2O5/c1-13-3-8-18(19(22-2)17(13)9-21)27-20(23)14-4-6-15(7-5-14)26-12-24-10-16-11-25-16/h3,8,14-16H,4-7,10-12H2,1H3
InChIKeyFFNNHHNUJLNWTP-UHFFFAOYSA-N
XLogP3.27
TPSA85.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-ylmethoxymethoxy)cyclohexane-1-carboxylate?
The IUPAC name of (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate (CID 59790622) is (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate is [C-]#[N+]c1c(OC(=O)C2CCC(OCOCC3CO3)CC2)ccc(C)c1C#N.
What is the InChIKey of (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
The InChIKey is FFNNHHNUJLNWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13-3-8-18(19(22-2)17(13)9-21)27-20(23)14-4-6-15(7-5-14)26-12-24-10-16-11-25-16/h3,8,14-16H,4-7,10-12H2,1H3.
What are the key properties of (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
(3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-isocyano-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 59790622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).