(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide

C17H15BrN2O4 — CID 17342602

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C17H15BrN2O4/c1-11-14(4-3-5-15(11)20(22)23)19-17(21)9-6-12-10-13(18)7-8-16(12)24-2/h3-10H,1-2H3,(H,19,21)/b9-6+
InChIKeyPSQYGEDVPCJAIB-RMKNXTFCSA-N
MW391.22 g/mol
LogP4.33
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide (PubChem CID 17342602) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
PubChem CID17342602
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C17H15BrN2O4/c1-11-14(4-3-5-15(11)20(22)23)19-17(21)9-6-12-10-13(18)7-8-16(12)24-2/h3-10H,1-2H3,(H,19,21)/b9-6+
InChIKeyPSQYGEDVPCJAIB-RMKNXTFCSA-N
XLogP4.33
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 19206504
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
CID 17358447
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447952
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 7935033
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-N-(2-methyl-3-nitrophenyl)but-2-enamide
CID 110459718
(E)-N-(2,4-dibromophenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 16562719
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-tert-butyl-2-methoxyphenyl)prop-2-enamide
CID 7935899
3-(5-bromo-2-ethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4099886
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
2-(4-bromo-2-tert-butylphenoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 17051590

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide (CID 17342602) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
The InChIKey is PSQYGEDVPCJAIB-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-11-14(4-3-5-15(11)20(22)23)19-17(21)9-6-12-10-13(18)7-8-16(12)24-2/h3-10H,1-2H3,(H,19,21)/b9-6+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide has a molecular weight of 391.22 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17342602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).