methyl 2-chloro-4-cyanopyridine-3-carboxylate

C8H5ClN2O2 — CID 58317566

IUPACmethyl 2-chloro-4-cyanopyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)ccnc1Cl
InChIInChI=1S/C8H5ClN2O2/c1-13-8(12)6-5(4-10)2-3-11-7(6)9/h2-3H,1H3
InChIKeyYWUAGVCOZHLJTG-UHFFFAOYSA-N
MW196.59 g/mol
LogP1.39
Rot. Bonds1

About methyl 2-chloro-4-cyanopyridine-3-carboxylate

methyl 2-chloro-4-cyanopyridine-3-carboxylate (PubChem CID 58317566) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is methyl 2-chloro-4-cyanopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-cyanopyridine-3-carboxylate
PubChem CID58317566
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Namemethyl 2-chloro-4-cyanopyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)ccnc1Cl
InChIInChI=1S/C8H5ClN2O2/c1-13-8(12)6-5(4-10)2-3-11-7(6)9/h2-3H,1H3
InChIKeyYWUAGVCOZHLJTG-UHFFFAOYSA-N
XLogP1.39
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-cyanopyridine-3-carboxylate
CID 130777636
methyl 4-cyano-3-prop-1-en-2-ylpyridine-2-carboxylate
CID 164587270
methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate
CID 87532805
methyl 2-chloro-4-propan-2-ylpyridine-3-carboxylate
CID 167472553
methyl 3-chloro-6-cyano-2-iodobenzoate
CID 130980799
methyl 6-chloro-3-cyano-2-iodobenzoate
CID 131168778
methyl 4-amino-2-cyanopyridine-3-carboxylate
CID 130935671
methyl 6-cyano-2-methoxy-3-sulfanylbenzoate
CID 134647877
2-chloro-3-methylpyridine-4-carbonitrile
CID 58188815
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
methyl 6-cyano-2,3-diiodobenzoate
CID 130923706
methyl 2-bromo-6-cyanobenzoate
CID 91882284

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-cyanopyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-4-cyanopyridine-3-carboxylate (CID 58317566) is methyl 2-chloro-4-cyanopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-cyanopyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-4-cyanopyridine-3-carboxylate is COC(=O)c1c(C#N)ccnc1Cl.
What is the InChIKey of methyl 2-chloro-4-cyanopyridine-3-carboxylate?
The InChIKey is YWUAGVCOZHLJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c1-13-8(12)6-5(4-10)2-3-11-7(6)9/h2-3H,1H3.
What are the key properties of methyl 2-chloro-4-cyanopyridine-3-carboxylate?
methyl 2-chloro-4-cyanopyridine-3-carboxylate has a molecular weight of 196.59 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-cyanopyridine-3-carboxylate is sourced from PubChem (CID 58317566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).