(2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid

C14H12N2O3 — CID 89387177

IUPAC(2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid
SMILESCC(=O)N(/C=C/C=C(\C#N)C(=O)O)c1ccccc1
InChIInChI=1S/C14H12N2O3/c1-11(17)16(13-7-3-2-4-8-13)9-5-6-12(10-15)14(18)19/h2-9H,1H3,(H,18,19)/b9-5+,12-6+
InChIKeyBONLMZLEORRNNS-BGNLXQKFSA-N
MW256.26 g/mol
LogP2.09
Rot. Bonds4

About (2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid

(2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid (PubChem CID 89387177) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid
PubChem CID89387177
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name(2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid
SMILESCC(=O)N(/C=C/C=C(\C#N)C(=O)O)c1ccccc1
InChIInChI=1S/C14H12N2O3/c1-11(17)16(13-7-3-2-4-8-13)9-5-6-12(10-15)14(18)19/h2-9H,1H3,(H,18,19)/b9-5+,12-6+
InChIKeyBONLMZLEORRNNS-BGNLXQKFSA-N
XLogP2.09
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid (CID 89387177) is (2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid is CC(=O)N(/C=C/C=C(\C#N)C(=O)O)c1ccccc1.
What is the InChIKey of (2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid?
The InChIKey is BONLMZLEORRNNS-BGNLXQKFSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-11(17)16(13-7-3-2-4-8-13)9-5-6-12(10-15)14(18)19/h2-9H,1H3,(H,18,19)/b9-5+,12-6+.
What are the key properties of (2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid?
(2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid has a molecular weight of 256.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid is sourced from PubChem (CID 89387177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).