(E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid

C14H12N2O3 — CID 126604142

IUPAC(E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid
SMILESC#CCNc1ccc(/C=C(\C#N)C(=O)O)c(OC)c1
InChIInChI=1S/C14H12N2O3/c1-3-6-16-12-5-4-10(13(8-12)19-2)7-11(9-15)14(17)18/h1,4-5,7-8,16H,6H2,2H3,(H,17,18)/b11-7+
InChIKeyWGCBMBBUNTUBIB-YRNVUSSQSA-N
MW256.26 g/mol
LogP1.73
Rot. Bonds5

About (E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid

(E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid (PubChem CID 126604142) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid
PubChem CID126604142
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name(E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid
SMILESC#CCNc1ccc(/C=C(\C#N)C(=O)O)c(OC)c1
InChIInChI=1S/C14H12N2O3/c1-3-6-16-12-5-4-10(13(8-12)19-2)7-11(9-15)14(17)18/h1,4-5,7-8,16H,6H2,2H3,(H,17,18)/b11-7+
InChIKeyWGCBMBBUNTUBIB-YRNVUSSQSA-N
XLogP1.73
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 78145439
2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid
CID 78145440
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3471470
2-cyano-3-(2,4-diacetamidophenyl)prop-2-enoic acid
CID 54059174
2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
CID 2874764
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544
3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid
CID 5084502
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 8865972
(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494496
3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 22680314
3-(4-hydrazinyl-2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 71438096
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid (CID 126604142) is (E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid is C#CCNc1ccc(/C=C(\C#N)C(=O)O)c(OC)c1.
What is the InChIKey of (E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid?
The InChIKey is WGCBMBBUNTUBIB-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-3-6-16-12-5-4-10(13(8-12)19-2)7-11(9-15)14(17)18/h1,4-5,7-8,16H,6H2,2H3,(H,17,18)/b11-7+.
What are the key properties of (E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid has a molecular weight of 256.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 126604142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).