methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate

C10H8N2O2 — CID 146567718

IUPACmethyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1/C=C/C#N
InChIInChI=1S/C10H8N2O2/c1-14-10(13)8-4-3-7-12-9(8)5-2-6-11/h2-5,7H,1H3/b5-2+
InChIKeySWPUYCDTIGXNRV-GORDUTHDSA-N
MW188.19 g/mol
LogP1.40
Rot. Bonds2

About methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate

methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate (PubChem CID 146567718) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate
PubChem CID146567718
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Namemethyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1/C=C/C#N
InChIInChI=1S/C10H8N2O2/c1-14-10(13)8-4-3-7-12-9(8)5-2-6-11/h2-5,7H,1H3/b5-2+
InChIKeySWPUYCDTIGXNRV-GORDUTHDSA-N
XLogP1.40
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(4-bromophenyl)ethenyl]pyridine-3-carboxylate
CID 122455034
2-(3-methoxy-3-oxoprop-1-enyl)pyridine-3-carboxylic acid
CID 169479048
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 2-(2-cyanoethyl)pyridine-3-carboxylate
CID 146567740
CID 87392386
CID 87392386
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
methyl 2-(trimethylsilylamino)pyridine-3-carboxylate
CID 15121306
methyl 2-(pyrrol-1-ylamino)pyridine-3-carboxylate
CID 79107091
methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate
CID 169483521
3-[3-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 169483775
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
methyl 2-(cyclopropylamino)pyridine-3-carboxylate
CID 60722666

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate (CID 146567718) is methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate is COC(=O)c1cccnc1/C=C/C#N.
What is the InChIKey of methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate?
The InChIKey is SWPUYCDTIGXNRV-GORDUTHDSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-14-10(13)8-4-3-7-12-9(8)5-2-6-11/h2-5,7H,1H3/b5-2+.
What are the key properties of methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate?
methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate has a molecular weight of 188.19 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate is sourced from PubChem (CID 146567718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).