(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide

C16H13ClN2O3 — CID 881540

IUPAC(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(Cl)ccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O3/c1-11-9-13(17)6-7-15(11)18-16(20)8-5-12-3-2-4-14(10-12)19(21)22/h2-10H,1H3,(H,18,20)/b8-5+
InChIKeyJEGMYMIPOHFJDI-VMPITWQZSA-N
MW316.74 g/mol
LogP4.21
Rot. Bonds4

About (E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 881540) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is (E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID881540
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(Cl)ccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O3/c1-11-9-13(17)6-7-15(11)18-16(20)8-5-12-3-2-4-14(10-12)19(21)22/h2-10H,1H3,(H,18,20)/b8-5+
InChIKeyJEGMYMIPOHFJDI-VMPITWQZSA-N
XLogP4.21
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 54.21
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)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167
(E)-3-(3-nitrophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 6289668
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
(E)-3-(3-chlorophenyl)-N-(2,4-dinitrophenyl)prop-2-enamide
CID 6060588
3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3606072
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 1069900
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 18082525
3-(2,6-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 2931896

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide (CID 881540) is (E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide is Cc1cc(Cl)ccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is JEGMYMIPOHFJDI-VMPITWQZSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-11-9-13(17)6-7-15(11)18-16(20)8-5-12-3-2-4-14(10-12)19(21)22/h2-10H,1H3,(H,18,20)/b8-5+.
What are the key properties of (E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 316.74 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 881540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).