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

C16H12Cl2N2O3 — CID 1313034

IUPAC3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12Cl2N2O3/c1-10-2-5-12(9-15(10)20(22)23)19-16(21)7-4-11-3-6-13(17)14(18)8-11/h2-9H,1H3,(H,19,21)
InChIKeyRPYFVVXNBCWSFC-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.86
Rot. Bonds4

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

3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide (PubChem CID 1313034) has the molecular formula C16H12Cl2N2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
PubChem CID1313034
Molecular FormulaC16H12Cl2N2O3
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Name3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12Cl2N2O3/c1-10-2-5-12(9-15(10)20(22)23)19-16(21)7-4-11-3-6-13(17)14(18)8-11/h2-9H,1H3,(H,19,21)
InChIKeyRPYFVVXNBCWSFC-UHFFFAOYSA-N
XLogP4.86
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

N-(4-methyl-3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5146580
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
(E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 26575565
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
N-(5-acetamido-2-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 75842434
N-(4-chloro-3-nitrophenyl)but-2-enamide
CID 78909412
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 6045967
3-(3,4-dichlorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 3485585
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16959449
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide (CID 1313034) is 3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide is Cc1ccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide?
The InChIKey is RPYFVVXNBCWSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3/c1-10-2-5-12(9-15(10)20(22)23)19-16(21)7-4-11-3-6-13(17)14(18)8-11/h2-9H,1H3,(H,19,21).
What are the key properties of 3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide?
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide has a molecular weight of 351.19 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1313034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).