(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide

C13H13Cl2N3O — CID 108820177

IUPAC(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-2-5-17-13(19)9(7-16)8-18-12-6-10(14)3-4-11(12)15/h3-4,6,8,18H,2,5H2,1H3,(H,17,19)/b9-8-
InChIKeyQEJJSRDXQUYVKA-HJWRWDBZSA-N
MW298.17 g/mol
LogP3.34
Rot. Bonds5

About (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide

(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide (PubChem CID 108820177) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide
PubChem CID108820177
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-2-5-17-13(19)9(7-16)8-18-12-6-10(14)3-4-11(12)15/h3-4,6,8,18H,2,5H2,1H3,(H,17,19)/b9-8-
InChIKeyQEJJSRDXQUYVKA-HJWRWDBZSA-N
XLogP3.34
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.34
H-Bond Donors ≤ 52
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'}

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Related Compounds

(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide
CID 108820252
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108829487
(Z)-2-cyano-3-(3,5-dichloroanilino)-N-propylprop-2-enamide
CID 108820406
(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide
CID 108837029
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817193
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(pentylamino)prop-2-enamide
CID 108825527
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
(Z)-2-cyano-3-(2-ethylanilino)-N-propylprop-2-enamide
CID 108820394
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855126
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
CID 108820269
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825474

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide (CID 108820177) is (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C\Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide?
The InChIKey is QEJJSRDXQUYVKA-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-2-5-17-13(19)9(7-16)8-18-12-6-10(14)3-4-11(12)15/h3-4,6,8,18H,2,5H2,1H3,(H,17,19)/b9-8-.
What are the key properties of (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide?
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide has a molecular weight of 298.17 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide is sourced from PubChem (CID 108820177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).