5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid

C16H12N2O4 — CID 38955371

IUPAC5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(/C=C/c2nc(C(=O)O)ccc2C#N)cc1O
InChIInChI=1S/C16H12N2O4/c1-22-15-7-3-10(8-14(15)19)2-5-12-11(9-17)4-6-13(18-12)16(20)21/h2-8,19H,1H3,(H,20,21)/b5-2+
InChIKeyXBMWBMQOBJRTBL-GORDUTHDSA-N
MW296.28 g/mol
LogP2.54
Rot. Bonds4

About 5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid

5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid (PubChem CID 38955371) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid
PubChem CID38955371
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid
SMILESCOc1ccc(/C=C/c2nc(C(=O)O)ccc2C#N)cc1O
InChIInChI=1S/C16H12N2O4/c1-22-15-7-3-10(8-14(15)19)2-5-12-11(9-17)4-6-13(18-12)16(20)21/h2-8,19H,1H3,(H,20,21)/b5-2+
InChIKeyXBMWBMQOBJRTBL-GORDUTHDSA-N
XLogP2.54
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]pyridine-2-carboxylic acid
CID 126800753
2-methoxy-5-[(Z)-2-phenylethenyl]phenol
CID 6473980
2-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 4779971
2-methoxy-5-(2-pyridin-4-ylethenyl)phenol
CID 54474523
2-methoxy-5-[(E)-2-naphthalen-2-ylethenyl]phenol
CID 11231216
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 66849635
2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 75459133
tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112
3-hydroxy-4-methoxybenzoic acid
CID 12575
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
(Z)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 10727141
2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate
CID 139071802

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid (CID 38955371) is 5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid is COc1ccc(/C=C/c2nc(C(=O)O)ccc2C#N)cc1O.
What is the InChIKey of 5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid?
The InChIKey is XBMWBMQOBJRTBL-GORDUTHDSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-22-15-7-3-10(8-14(15)19)2-5-12-11(9-17)4-6-13(18-12)16(20)21/h2-8,19H,1H3,(H,20,21)/b5-2+.
What are the key properties of 5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid?
5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 38955371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).