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

C17H15BrN2O4 — CID 19206504

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H15BrN2O4/c1-11-3-6-14(20(22)23)10-15(11)19-17(21)8-4-12-9-13(18)5-7-16(12)24-2/h3-10H,1-2H3,(H,19,21)/b8-4+
InChIKeyXTCOVWIYEDXBNE-XBXARRHUSA-N
MW391.22 g/mol
LogP4.33
Rot. Bonds5

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

(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide (PubChem CID 19206504) 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-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
PubChem CID19206504
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C17H15BrN2O4/c1-11-3-6-14(20(22)23)10-15(11)19-17(21)8-4-12-9-13(18)5-7-16(12)24-2/h3-10H,1-2H3,(H,19,21)/b8-4+
InChIKeyXTCOVWIYEDXBNE-XBXARRHUSA-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-3-nitrophenyl)prop-2-enamide
CID 17342602
(E)-3-(2-bromophenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 46809317
(E)-3-(2-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 6272482
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 51161619
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-methoxy-3,5-dinitrophenyl)prop-2-enamide
CID 17358447
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
3-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 1178404
N-(2-methoxy-4-nitrophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2793351
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-tert-butyl-2-methoxyphenyl)prop-2-enamide
CID 7935899
(E)-N-(2,4-dibromophenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 16562719

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide (CID 19206504) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The InChIKey is XTCOVWIYEDXBNE-XBXARRHUSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-11-3-6-14(20(22)23)10-15(11)19-17(21)8-4-12-9-13(18)5-7-16(12)24-2/h3-10H,1-2H3,(H,19,21)/b8-4+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-5-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-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19206504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).