N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide

C16H13BrN2O3 — CID 1069900

IUPACN-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C16H13BrN2O3/c1-11-5-7-15(14(17)9-11)18-16(20)8-6-12-3-2-4-13(10-12)19(21)22/h2-10H,1H3,(H,18,20)
InChIKeyGQBCNVZOPNASOO-UHFFFAOYSA-N
MW361.20 g/mol
LogP4.32
Rot. Bonds4

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

N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 1069900) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID1069900
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC NameN-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C16H13BrN2O3/c1-11-5-7-15(14(17)9-11)18-16(20)8-6-12-3-2-4-13(10-12)19(21)22/h2-10H,1H3,(H,18,20)
InChIKeyGQBCNVZOPNASOO-UHFFFAOYSA-N
XLogP4.32
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 54.32
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-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167
(E)-N-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26576813
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
(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
(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
N-(4-methoxy-2-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3410037
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-(2-bromo-4-methylphenyl)-2-(3-nitrophenyl)acetamide
CID 115648809

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide (CID 1069900) is N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide is Cc1ccc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is GQBCNVZOPNASOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c1-11-5-7-15(14(17)9-11)18-16(20)8-6-12-3-2-4-13(10-12)19(21)22/h2-10H,1H3,(H,18,20).
What are the key properties of N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 361.20 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1069900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).