butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate

C17H20ClNO2 — CID 134365512

IUPACbutyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate
SMILESCCCCOC(=O)C1(c2cc(C#N)ccc2Cl)CCCC1
InChIInChI=1S/C17H20ClNO2/c1-2-3-10-21-16(20)17(8-4-5-9-17)14-11-13(12-19)6-7-15(14)18/h6-7,11H,2-5,8-10H2,1H3
InChIKeyCYNVWCBBMQCVDW-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.37
Rot. Bonds5

About butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate

butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate (PubChem CID 134365512) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate
PubChem CID134365512
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Namebutyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate
SMILESCCCCOC(=O)C1(c2cc(C#N)ccc2Cl)CCCC1
InChIInChI=1S/C17H20ClNO2/c1-2-3-10-21-16(20)17(8-4-5-9-17)14-11-13(12-19)6-7-15(14)18/h6-7,11H,2-5,8-10H2,1H3
InChIKeyCYNVWCBBMQCVDW-UHFFFAOYSA-N
XLogP4.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-propylcyclohexyl)ethyl 1-(4-cyanophenyl)cyclohexane-1-carboxylate
CID 57125111
butyl 1-phenylcyclobutane-1-carboxylate
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butyl 1-[(3-amino-4-chlorophenyl)methyl]cyclopropane-1-carboxylate
CID 123302400
(4-cyanophenyl)methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 3344195
4-(butoxymethyl)-3-chlorobenzonitrile
CID 102665874
butyl 1-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 112725171
pentyl 4-cyanobenzoate
CID 531615
methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate
CID 3454678
1-[1-(4-butoxyphenyl)cyclobutyl]ethanone;4-methyl-3-(5-oxo-4-propyloctan-4-yl)benzonitrile;propane
CID 168997879
2-chloro-5-cyano-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 80704617
butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate
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3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile
CID 43289881

Frequently Asked Questions

What is the IUPAC name of butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate?
The IUPAC name of butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate (CID 134365512) is butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate is CCCCOC(=O)C1(c2cc(C#N)ccc2Cl)CCCC1.
What is the InChIKey of butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate?
The InChIKey is CYNVWCBBMQCVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-2-3-10-21-16(20)17(8-4-5-9-17)14-11-13(12-19)6-7-15(14)18/h6-7,11H,2-5,8-10H2,1H3.
What are the key properties of butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate?
butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate has a molecular weight of 305.81 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(2-chloro-5-cyanophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 134365512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).