4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile

C17H21NO3 — CID 59790548

IUPAC4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(OCOCC3CO3)CC2)cc1
InChIInChI=1S/C17H21NO3/c18-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)21-12-19-10-17-11-20-17/h1-4,15-17H,5-8,10-12H2
InChIKeyYBVZYVLVPFRJCZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.97
Rot. Bonds6

About 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile

4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile (PubChem CID 59790548) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
PubChem CID59790548
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(OCOCC3CO3)CC2)cc1
InChIInChI=1S/C17H21NO3/c18-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)21-12-19-10-17-11-20-17/h1-4,15-17H,5-8,10-12H2
InChIKeyYBVZYVLVPFRJCZ-UHFFFAOYSA-N
XLogP2.97
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
CID 59790764
2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59791027
2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
CID 59790919
4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile
CID 91582864
2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59790951
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790578
2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59791128
2-[[4-(4-fluorophenyl)cyclohexyl]oxymethyl]oxirane
CID 59790559
3-(oxiran-2-ylmethoxymethoxy)-6-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]pyridazine
CID 59790971
4-[2-[4-(oxiran-2-ylmethoxymethoxy)phenyl]ethyl]benzonitrile
CID 59791049
4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile
CID 18612138

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile (CID 59790548) is 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile is N#Cc1ccc(C2CCC(OCOCC3CO3)CC2)cc1.
What is the InChIKey of 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile?
The InChIKey is YBVZYVLVPFRJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c18-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)21-12-19-10-17-11-20-17/h1-4,15-17H,5-8,10-12H2.
What are the key properties of 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile?
4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile has a molecular weight of 287.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile is sourced from PubChem (CID 59790548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).