2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide

C11H8Cl2N2O2 — CID 135322214

IUPAC2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide
SMILESCC=C(C#N)C(=O)Nc1cc(Cl)c(O)cc1Cl
InChIInChI=1S/C11H8Cl2N2O2/c1-2-6(5-14)11(17)15-9-3-8(13)10(16)4-7(9)12/h2-4,16H,1H3,(H,15,17)
InChIKeyFPGJPGCVLWOPDA-UHFFFAOYSA-N
MW271.10 g/mol
LogP3.11
Rot. Bonds2

About 2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide

2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide (PubChem CID 135322214) has the molecular formula C11H8Cl2N2O2 and a molecular weight of 271.10 g/mol. Its IUPAC name is 2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide
PubChem CID135322214
Molecular FormulaC11H8Cl2N2O2
Molecular Weight271.10 g/mol
Exact Mass270.00
IUPAC Name2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide
SMILESCC=C(C#N)C(=O)Nc1cc(Cl)c(O)cc1Cl
InChIInChI=1S/C11H8Cl2N2O2/c1-2-6(5-14)11(17)15-9-3-8(13)10(16)4-7(9)12/h2-4,16H,1H3,(H,15,17)
InChIKeyFPGJPGCVLWOPDA-UHFFFAOYSA-N
XLogP3.11
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825474
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855126
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(pentylamino)prop-2-enamide
CID 108825527
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(dipropylamino)prop-2-enamide
CID 108825593
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108825406
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide
CID 108825426
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108828729
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
CID 108859513

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide?
The IUPAC name of 2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide (CID 135322214) is 2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide?
The canonical SMILES for 2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide is CC=C(C#N)C(=O)Nc1cc(Cl)c(O)cc1Cl.
What is the InChIKey of 2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide?
The InChIKey is FPGJPGCVLWOPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O2/c1-2-6(5-14)11(17)15-9-3-8(13)10(16)4-7(9)12/h2-4,16H,1H3,(H,15,17).
What are the key properties of 2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide?
2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide has a molecular weight of 271.10 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,5-dichloro-4-hydroxyphenyl)but-2-enamide is sourced from PubChem (CID 135322214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).