methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate

C12H9ClN2O2 — CID 46317559

IUPACmethyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccncc2)c1Cl
InChIInChI=1S/C12H9ClN2O2/c1-17-12(16)9-4-7-15-11(10(9)13)8-2-5-14-6-3-8/h2-7H,1H3
InChIKeyCTFFSMLTNGJJFA-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.58
Rot. Bonds2

About methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate

methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate (PubChem CID 46317559) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate
PubChem CID46317559
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Namemethyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccncc2)c1Cl
InChIInChI=1S/C12H9ClN2O2/c1-17-12(16)9-4-7-15-11(10(9)13)8-2-5-14-6-3-8/h2-7H,1H3
InChIKeyCTFFSMLTNGJJFA-UHFFFAOYSA-N
XLogP2.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate
CID 6070576
5-(4-Chloro-phenyl)-2-pyridin-4-yl-1H-pyrrole-3-carboxylic acid ethyl ester
CID 44372454
Methyl 5-(4-chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylate
CID 57401422
2-Phenylisonicotinic acid
CID 2762845
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
[[(4-Chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate
CID 770379
(E)-phenyl(pyridin-4-yl)methanone O-(2-chlorobenzoyl)oxime
CID 6307501
(4-Methoxycarbonylphenyl)methyl 2-chloropyridine-3-carboxylate
CID 3296970
2-Pyridinepropanol, 3,5-dichlorobenzoate (ester), hydrochloride
CID 201206
4-Pyridinepropanol, 3,5-dichlorobenzoate (ester), hydrochloride
CID 201210

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate?
The IUPAC name of methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate (CID 46317559) is methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate?
The canonical SMILES for methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate is COC(=O)c1ccnc(-c2ccncc2)c1Cl.
What is the InChIKey of methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate?
The InChIKey is CTFFSMLTNGJJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c1-17-12(16)9-4-7-15-11(10(9)13)8-2-5-14-6-3-8/h2-7H,1H3.
What are the key properties of methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate?
methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate has a molecular weight of 248.67 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-pyridin-4-ylpyridine-4-carboxylate is sourced from PubChem (CID 46317559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).