2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide

C17H11Cl2N3O3 — CID 3134486

IUPAC2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2N3O3/c1-10-6-14(22(24)25)4-5-16(10)21-17(23)12(9-20)7-11-2-3-13(18)8-15(11)19/h2-8H,1H3,(H,21,23)
InChIKeyROQDPVFLRKLTGE-UHFFFAOYSA-N
MW376.20 g/mol
LogP4.76
Rot. Bonds4

About 2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide

2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide (PubChem CID 3134486) has the molecular formula C17H11Cl2N3O3 and a molecular weight of 376.20 g/mol. Its IUPAC name is 2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
PubChem CID3134486
Molecular FormulaC17H11Cl2N3O3
Molecular Weight376.20 g/mol
Exact Mass375.02
IUPAC Name2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2N3O3/c1-10-6-14(22(24)25)4-5-16(10)21-17(23)12(9-20)7-11-2-3-13(18)8-15(11)19/h2-8H,1H3,(H,21,23)
InChIKeyROQDPVFLRKLTGE-UHFFFAOYSA-N
XLogP4.76
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.76
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3606072
(E)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126093722
(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834786
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 22299402
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18281569
(Z)-2-cyano-3-(1H-indol-3-yl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834788
2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3286378
2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3134887
3-(2-chlorophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4796926
(E)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126097548
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3134605

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide (CID 3134486) is 2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?
The InChIKey is ROQDPVFLRKLTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3/c1-10-6-14(22(24)25)4-5-16(10)21-17(23)12(9-20)7-11-2-3-13(18)8-15(11)19/h2-8H,1H3,(H,21,23).
What are the key properties of 2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?
2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide has a molecular weight of 376.20 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3134486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).