methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate

C16H12N2O2 — CID 6070576

IUPACmethyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIInChI=1S/C16H12N2O2/c1-20-16(19)13-7-5-12(6-8-13)10-14(11-17)15-4-2-3-9-18-15/h2-10H,1H3/b14-10+
InChIKeyOSHGWUPMAJHROP-GXDHUFHOSA-N
MW264.28 g/mol
LogP2.93
Rot. Bonds3

About methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate

methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate (PubChem CID 6070576) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate
PubChem CID6070576
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Namemethyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C#N)c2ccccn2)cc1
InChIInChI=1S/C16H12N2O2/c1-20-16(19)13-7-5-12(6-8-13)10-14(11-17)15-4-2-3-9-18-15/h2-10H,1H3/b14-10+
InChIKeyOSHGWUPMAJHROP-GXDHUFHOSA-N
XLogP2.93
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate?
The IUPAC name of methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate (CID 6070576) is methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate is COC(=O)c1ccc(/C=C(\C#N)c2ccccn2)cc1.
What is the InChIKey of methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate?
The InChIKey is OSHGWUPMAJHROP-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-20-16(19)13-7-5-12(6-8-13)10-14(11-17)15-4-2-3-9-18-15/h2-10H,1H3/b14-10+.
What are the key properties of methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate?
methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate has a molecular weight of 264.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]benzoate is sourced from PubChem (CID 6070576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).