(E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid

C12H12N2O3 — CID 103266402

IUPAC(E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid
SMILESCOc1cc(C#N)ccc1NC/C=C/C(=O)O
InChIInChI=1S/C12H12N2O3/c1-17-11-7-9(8-13)4-5-10(11)14-6-2-3-12(15)16/h2-5,7,14H,6H2,1H3,(H,15,16)/b3-2+
InChIKeyPJAFIDKPMMDXOU-NSCUHMNNSA-N
MW232.24 g/mol
LogP1.62
Rot. Bonds5

About (E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid

(E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid (PubChem CID 103266402) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid
PubChem CID103266402
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid
SMILESCOc1cc(C#N)ccc1NC/C=C/C(=O)O
InChIInChI=1S/C12H12N2O3/c1-17-11-7-9(8-13)4-5-10(11)14-6-2-3-12(15)16/h2-5,7,14H,6H2,1H3,(H,15,16)/b3-2+
InChIKeyPJAFIDKPMMDXOU-NSCUHMNNSA-N
XLogP1.62
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid
CID 103245505
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
N-tert-butyl-2-(4-cyano-2-methoxyanilino)acetamide
CID 104848764
4-(4-hydroxybutylamino)-3-methoxybenzonitrile
CID 104848657
N-(4-cyano-2-methoxyphenyl)-2,2-dimethylbutanamide
CID 113460379
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107686003
5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 104833873
4-(4-cyano-2-methoxyanilino)pentanoic acid
CID 104848343
4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
CID 104848661
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid (CID 103266402) is (E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid is COc1cc(C#N)ccc1NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid?
The InChIKey is PJAFIDKPMMDXOU-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-17-11-7-9(8-13)4-5-10(11)14-6-2-3-12(15)16/h2-5,7,14H,6H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid?
(E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid is sourced from PubChem (CID 103266402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).