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

C13H13Cl2N3O — CID 108829487

IUPAC(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C\Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-8(2)18-13(19)9(6-16)7-17-12-5-10(14)3-4-11(12)15/h3-5,7-8,17H,1-2H3,(H,18,19)/b9-7-
InChIKeyNXEHZJJVILUXFM-CLFYSBASSA-N
MW298.17 g/mol
LogP3.34
Rot. Bonds4

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

(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide (PubChem CID 108829487) 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-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide
PubChem CID108829487
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C\Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-8(2)18-13(19)9(6-16)7-17-12-5-10(14)3-4-11(12)15/h3-5,7-8,17H,1-2H3,(H,18,19)/b9-7-
InChIKeyNXEHZJJVILUXFM-CLFYSBASSA-N
XLogP3.34
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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)-2-cyano-3-(2,5-dichloroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848795
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide
CID 108820177
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829577
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817193
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855126
(Z)-2-cyano-N-propan-2-yl-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108829770
(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829814
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2,5-dichloroanilino)prop-2-enamide
CID 108859256
N-(2,5-dichlorophenyl)-N'-propan-2-yloxamide
CID 2988512
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825474
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839904

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide (CID 108829487) is (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(C#N)=C\Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide?
The InChIKey is NXEHZJJVILUXFM-CLFYSBASSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-8(2)18-13(19)9(6-16)7-17-12-5-10(14)3-4-11(12)15/h3-5,7-8,17H,1-2H3,(H,18,19)/b9-7-.
What are the key properties of (Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide?
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide has a molecular weight of 298.17 g/mol, XLogP of 3.34, 4 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-propan-2-ylprop-2-enamide is sourced from PubChem (CID 108829487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).