methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate

C13H14ClNO2 — CID 142612409

IUPACmethyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(c2ccc(Cl)nc2)CC1
InChIInChI=1S/C13H14ClNO2/c1-17-13(16)10-4-2-9(3-5-10)11-6-7-12(14)15-8-11/h2,6-8,10H,3-5H2,1H3
InChIKeyKRHKFYBMKYMZER-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.09
Rot. Bonds2

About methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate

methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate (PubChem CID 142612409) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate
PubChem CID142612409
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Namemethyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(c2ccc(Cl)nc2)CC1
InChIInChI=1S/C13H14ClNO2/c1-17-13(16)10-4-2-9(3-5-10)11-6-7-12(14)15-8-11/h2,6-8,10H,3-5H2,1H3
InChIKeyKRHKFYBMKYMZER-UHFFFAOYSA-N
XLogP3.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.09
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 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate
CID 176914511
methyl 4-pyrazolo[1,5-a]pyridin-4-ylcyclohex-3-ene-1-carboxylate
CID 135240722
methyl 4-[(6-chloropyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 115617107
methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate
CID 62706978
methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
CID 19986864
methyl 4-fluorocyclohex-3-ene-1-carboxylate
CID 14365666
ethyl 4-(3-chloro-4-fluorophenyl)cyclohex-3-ene-1-carboxylate
CID 67057759
methyl (1R)-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate
CID 102330651
ethyl 4-[1-(4-chlorophenyl)pyrazol-4-yl]cyclohex-3-ene-1-carboxylate
CID 165399673
methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 78920357
methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide
CID 10108684
methyl 4-[4-[chloro(cyclopropyl)methyl]-2H-benzotriazol-5-yl]cyclohex-3-ene-1-carboxylate
CID 123691121

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate (CID 142612409) is methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate is COC(=O)C1CC=C(c2ccc(Cl)nc2)CC1.
What is the InChIKey of methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is KRHKFYBMKYMZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-17-13(16)10-4-2-9(3-5-10)11-6-7-12(14)15-8-11/h2,6-8,10H,3-5H2,1H3.
What are the key properties of methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate?
methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 251.71 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 142612409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).