cyclohexane;methyl 2-chloropyridine-3-carboxylate

C13H18ClNO2 — CID 175229380

IUPACcyclohexane;methyl 2-chloropyridine-3-carboxylate
SMILESC1CCCCC1.COC(=O)c1cccnc1Cl
InChIInChI=1S/C7H6ClNO2.C6H12/c1-11-7(10)5-3-2-4-9-6(5)8;1-2-4-6-5-3-1/h2-4H,1H3;1-6H2
InChIKeyHYLBMGIRWMSLGX-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.86
Rot. Bonds1

About cyclohexane;methyl 2-chloropyridine-3-carboxylate

cyclohexane;methyl 2-chloropyridine-3-carboxylate (PubChem CID 175229380) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is cyclohexane;methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namecyclohexane;methyl 2-chloropyridine-3-carboxylate
PubChem CID175229380
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Namecyclohexane;methyl 2-chloropyridine-3-carboxylate
SMILESC1CCCCC1.COC(=O)c1cccnc1Cl
InChIInChI=1S/C7H6ClNO2.C6H12/c1-11-7(10)5-3-2-4-9-6(5)8;1-2-4-6-5-3-1/h2-4H,1H3;1-6H2
InChIKeyHYLBMGIRWMSLGX-UHFFFAOYSA-N
XLogP3.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.86
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

methyl 2-[(2-chloropyridine-3-carbonyl)amino]benzoate
CID 4051547
(3-methoxycarbonylnaphthalen-2-yl) 2-chloropyridine-3-carboxylate
CID 52896231
methyl 2-methylpyridine-3-carboxylate
CID 7015327
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 2428089
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
CID 87392386
CID 87392386
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
2-chloro-N-(methoxymethyl)pyridine-3-carboxamide
CID 71433413
(3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate
CID 64733997
2-chloropyridine-3-carbonyl chloride;ethane
CID 91362446
methyl 2-[(2-chloro-3-pyridinyl)sulfonylamino]benzoate
CID 43422913
methyl 2-(1-aminoethyl)pyridine-3-carboxylate
CID 105438637

Frequently Asked Questions

What is the IUPAC name of cyclohexane;methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of cyclohexane;methyl 2-chloropyridine-3-carboxylate (CID 175229380) is cyclohexane;methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for cyclohexane;methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for cyclohexane;methyl 2-chloropyridine-3-carboxylate is C1CCCCC1.COC(=O)c1cccnc1Cl.
What is the InChIKey of cyclohexane;methyl 2-chloropyridine-3-carboxylate?
The InChIKey is HYLBMGIRWMSLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2.C6H12/c1-11-7(10)5-3-2-4-9-6(5)8;1-2-4-6-5-3-1/h2-4H,1H3;1-6H2.
What are the key properties of cyclohexane;methyl 2-chloropyridine-3-carboxylate?
cyclohexane;methyl 2-chloropyridine-3-carboxylate has a molecular weight of 255.74 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;methyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 175229380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).