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

C16H12Cl2N2O3 — CID 52702231

IUPAC(E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12Cl2N2O3/c17-14-3-1-2-12(16(14)18)6-9-15(21)19-10-11-4-7-13(8-5-11)20(22)23/h1-9H,10H2,(H,19,21)/b9-6+
InChIKeySZNYSPWJVIJZGN-RMKNXTFCSA-N
MW351.19 g/mol
LogP4.23
Rot. Bonds5

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

(E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide (PubChem CID 52702231) has the molecular formula C16H12Cl2N2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
PubChem CID52702231
Molecular FormulaC16H12Cl2N2O3
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Name(E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12Cl2N2O3/c17-14-3-1-2-12(16(14)18)6-9-15(21)19-10-11-4-7-13(8-5-11)20(22)23/h1-9H,10H2,(H,19,21)/b9-6+
InChIKeySZNYSPWJVIJZGN-RMKNXTFCSA-N
XLogP4.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.23
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

(E)-3-(2,3-dichlorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 55595605
(E)-3-(2,3-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 127030404
(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid
CID 112746556
N'-[3-(2-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 4628576
(E)-3-(2,3-dichlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 127031291
(E)-3-(2-chloro-3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 45051346
3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508069
(E)-3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6133641
N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 46401295
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 60555743
(E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide
CID 56579910

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide (CID 52702231) is (E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1Cl)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide?
The InChIKey is SZNYSPWJVIJZGN-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3/c17-14-3-1-2-12(16(14)18)6-9-15(21)19-10-11-4-7-13(8-5-11)20(22)23/h1-9H,10H2,(H,19,21)/b9-6+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide?
(E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide has a molecular weight of 351.19 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 52702231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).