(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide

C12H10Cl3N3O — CID 108825474

IUPAC(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/NCCCl)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H10Cl3N3O/c13-3-4-17-7-8(6-16)12(19)18-11-5-9(14)1-2-10(11)15/h1-2,5,7,17H,3-4H2,(H,18,19)/b8-7-
InChIKeyPAWMXDKIJNNGTL-FPLPWBNLSA-N
MW318.59 g/mol
LogP3.17
Rot. Bonds5

About (Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide

(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (PubChem CID 108825474) has the molecular formula C12H10Cl3N3O and a molecular weight of 318.59 g/mol. Its IUPAC name is (Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
PubChem CID108825474
Molecular FormulaC12H10Cl3N3O
Molecular Weight318.59 g/mol
Exact Mass316.99
IUPAC Name(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/NCCCl)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H10Cl3N3O/c13-3-4-17-7-8(6-16)12(19)18-11-5-9(14)1-2-10(11)15/h1-2,5,7,17H,3-4H2,(H,18,19)/b8-7-
InChIKeyPAWMXDKIJNNGTL-FPLPWBNLSA-N
XLogP3.17
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.59
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-N-(2,5-dichlorophenyl)-3-(pentylamino)prop-2-enamide
CID 108825527
(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827711
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide
CID 108825426
(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-[(4-methoxyphenyl)methylamino]prop-2-enamide
CID 108825437
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
CID 108825650
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]butanoic acid
CID 108828797
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108850212
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid
CID 108828792
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855126
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (CID 108825474) is (Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide is N#C/C(=C/NCCCl)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The InChIKey is PAWMXDKIJNNGTL-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H10Cl3N3O/c13-3-4-17-7-8(6-16)12(19)18-11-5-9(14)1-2-10(11)15/h1-2,5,7,17H,3-4H2,(H,18,19)/b8-7-.
What are the key properties of (Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide has a molecular weight of 318.59 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108825474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).