ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate

C14H18ClNO2 — CID 58485016

IUPACethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2cccc(Cl)n2)CC1
InChIInChI=1S/C14H18ClNO2/c1-2-18-14(17)11-8-6-10(7-9-11)12-4-3-5-13(15)16-12/h3-5,10-11H,2,6-9H2,1H3
InChIKeyXPNYUNGOHXBSCJ-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.57
Rot. Bonds3

About ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate

ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate (PubChem CID 58485016) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate
PubChem CID58485016
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Nameethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2cccc(Cl)n2)CC1
InChIInChI=1S/C14H18ClNO2/c1-2-18-14(17)11-8-6-10(7-9-11)12-4-3-5-13(15)16-12/h3-5,10-11H,2,6-9H2,1H3
InChIKeyXPNYUNGOHXBSCJ-UHFFFAOYSA-N
XLogP3.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(6-propan-2-yl-2-pyridinyl)cyclohexane-1-carboxylate
CID 58485008
ethyl 4-(2-methylpyrimidin-4-yl)cyclohexane-1-carboxylate
CID 58484998
ethyl 4-[(6-chloropyridine-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 62235259
ethyl 4-[6-(azidomethyl)-2-pyridinyl]cyclohexane-1-carboxylate
CID 135242020
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate
CID 175912460
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
CID 71264813
ethyl 3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 133420616
ethyl 4-[8-(3-methoxyphenyl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylate
CID 69398748
ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate
CID 86642054

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate (CID 58485016) is ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2cccc(Cl)n2)CC1.
What is the InChIKey of ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate?
The InChIKey is XPNYUNGOHXBSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-2-18-14(17)11-8-6-10(7-9-11)12-4-3-5-13(15)16-12/h3-5,10-11H,2,6-9H2,1H3.
What are the key properties of ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate?
ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58485016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).