3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide

C16H13ClN2O3 — CID 898455

IUPAC3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O3/c1-11-2-8-14(19(21)22)10-15(11)18-16(20)9-5-12-3-6-13(17)7-4-12/h2-10H,1H3,(H,18,20)
InChIKeyNTUBBTOUKYNFGW-UHFFFAOYSA-N
MW316.74 g/mol
LogP4.21
Rot. Bonds4

About 3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide

3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide (PubChem CID 898455) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
PubChem CID898455
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O3/c1-11-2-8-14(19(21)22)10-15(11)18-16(20)9-5-12-3-6-13(17)7-4-12/h2-10H,1H3,(H,18,20)
InChIKeyNTUBBTOUKYNFGW-UHFFFAOYSA-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'}

Analyze 3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
(E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 84553779
3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 805453
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
(E)-N-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26576813
3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 78783898
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550557
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54421406
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 6293145

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide (CID 898455) is 3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The InChIKey is NTUBBTOUKYNFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-11-2-8-14(19(21)22)10-15(11)18-16(20)9-5-12-3-6-13(17)7-4-12/h2-10H,1H3,(H,18,20).
What are the key properties of 3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
3-(4-chlorophenyl)-N-(2-methyl-5-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 3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 898455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).