methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate

C16H17NO4 — CID 60581856

IUPACmethyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C16H17NO4/c1-20-14(18)12-5-7-13(8-6-12)21-15(19)16(11-17)9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3
InChIKeyNJPSLYJLUIJTCW-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.85
Rot. Bonds3

About methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate

methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate (PubChem CID 60581856) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate
PubChem CID60581856
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)C2(C#N)CCCCC2)cc1
InChIInChI=1S/C16H17NO4/c1-20-14(18)12-5-7-13(8-6-12)21-15(19)16(11-17)9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3
InChIKeyNJPSLYJLUIJTCW-UHFFFAOYSA-N
XLogP2.85
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate
CID 10046348
methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate
CID 60583948
1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
CID 116921475
methyl 4-(1-phenylcyclobutanecarbonyl)oxybenzoate
CID 9244181
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl 4-cyanatobenzoate
CID 54315897
methyl 4-methoxycarbonyloxybenzoate
CID 584598
(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 98152102
methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate
CID 14022563
methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
1-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]cyclopentane-1-carbonitrile
CID 37435722
(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 7366746

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate?
The IUPAC name of methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate (CID 60581856) is methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate.
What is the SMILES notation for methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate?
The canonical SMILES for methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate is COC(=O)c1ccc(OC(=O)C2(C#N)CCCCC2)cc1.
What is the InChIKey of methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate?
The InChIKey is NJPSLYJLUIJTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-20-14(18)12-5-7-13(8-6-12)21-15(19)16(11-17)9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3.
What are the key properties of methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate?
methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate has a molecular weight of 287.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate is sourced from PubChem (CID 60581856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).