(2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate

C14H14ClNO2 — CID 29240885

IUPAC(2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate
SMILESCc1ccc(Cl)c(OC(=O)C2(C#N)CCCC2)c1
InChIInChI=1S/C14H14ClNO2/c1-10-4-5-11(15)12(8-10)18-13(17)14(9-16)6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyDRQDNPJQSCXYSZ-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.64
Rot. Bonds2

About (2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate

(2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate (PubChem CID 29240885) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate
PubChem CID29240885
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name(2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate
SMILESCc1ccc(Cl)c(OC(=O)C2(C#N)CCCC2)c1
InChIInChI=1S/C14H14ClNO2/c1-10-4-5-11(15)12(8-10)18-13(17)14(9-16)6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyDRQDNPJQSCXYSZ-UHFFFAOYSA-N
XLogP3.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate?
The IUPAC name of (2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate (CID 29240885) is (2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate?
The canonical SMILES for (2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate is Cc1ccc(Cl)c(OC(=O)C2(C#N)CCCC2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate?
The InChIKey is DRQDNPJQSCXYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-10-4-5-11(15)12(8-10)18-13(17)14(9-16)6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of (2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate?
(2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate has a molecular weight of 263.72 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 1-cyanocyclopentane-1-carboxylate is sourced from PubChem (CID 29240885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).