(2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid

C13H10ClN3O3 — CID 6020485

IUPAC(2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid
SMILESN#C/C(=C\C(Cl)=C(/Nc1ccccc1)C(=O)O)C(N)=O
InChIInChI=1S/C13H10ClN3O3/c14-10(6-8(7-15)12(16)18)11(13(19)20)17-9-4-2-1-3-5-9/h1-6,17H,(H2,16,18)(H,19,20)/b8-6+,11-10+
InChIKeyWWRYDBXGUPXFER-UMYLGFLZSA-N
MW291.69 g/mol
LogP1.57
Rot. Bonds5

About (2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid

(2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid (PubChem CID 6020485) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is (2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid
PubChem CID6020485
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name(2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid
SMILESN#C/C(=C\C(Cl)=C(/Nc1ccccc1)C(=O)O)C(N)=O
InChIInChI=1S/C13H10ClN3O3/c14-10(6-8(7-15)12(16)18)11(13(19)20)17-9-4-2-1-3-5-9/h1-6,17H,(H2,16,18)(H,19,20)/b8-6+,11-10+
InChIKeyWWRYDBXGUPXFER-UMYLGFLZSA-N
XLogP1.57
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 51.57
H-Bond Donors ≤ 53
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': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid with MolForge

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Related Compounds

3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604
(Z)-2-cyano-3-(dimethylamino)-N-phenylprop-2-enamide
CID 22301644
(2E,4Z)-2-cyano-4-methyl-5-phenylpenta-2,4-dienamide
CID 6069826
(E)-2-cyano-N,5-diphenylpent-2-en-4-ynamide
CID 100985108
2-cyano-3-naphthalen-1-yl-N-phenylprop-2-enamide
CID 685348
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
2-cyano-4-phenylpent-2-enamide
CID 3282081
(Z)-N-(4-aminophenyl)-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108818087
2-cyano-3-(3-fluorophenyl)-N-phenylprop-2-enamide
CID 4136731
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid (CID 6020485) is (2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid is N#C/C(=C\C(Cl)=C(/Nc1ccccc1)C(=O)O)C(N)=O.
What is the InChIKey of (2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid?
The InChIKey is WWRYDBXGUPXFER-UMYLGFLZSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c14-10(6-8(7-15)12(16)18)11(13(19)20)17-9-4-2-1-3-5-9/h1-6,17H,(H2,16,18)(H,19,20)/b8-6+,11-10+.
What are the key properties of (2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid?
(2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid has a molecular weight of 291.69 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-amino-2-anilino-3-chloro-5-cyano-6-oxohexa-2,4-dienoic acid is sourced from PubChem (CID 6020485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).