methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate

C17H14BrNO4 — CID 54770542

IUPACmethyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C)cc1Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14BrNO4/c1-11-7-8-12(15(18)9-11)10-14(17(20)23-2)13-5-3-4-6-16(13)19(21)22/h3-10H,1-2H3/b14-10+
InChIKeyLGGXYDSRDFHILB-GXDHUFHOSA-N
MW376.21 g/mol
LogP4.38
Rot. Bonds4

About methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate

methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate (PubChem CID 54770542) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate
PubChem CID54770542
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Namemethyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C)cc1Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14BrNO4/c1-11-7-8-12(15(18)9-11)10-14(17(20)23-2)13-5-3-4-6-16(13)19(21)22/h3-10H,1-2H3/b14-10+
InChIKeyLGGXYDSRDFHILB-GXDHUFHOSA-N
XLogP4.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 54.38
H-Bond Donors ≤ 50
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 54327972
methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
CID 67767018
methyl (Z)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitrophenyl)prop-2-enoate
CID 71744956
methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate
CID 10107487
methyl (E)-2-(3-fluorophenyl)-3-(2-nitrophenyl)prop-2-enoate
CID 10542304
1-[2-(2-bromophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 818054
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
N-(2-fluoro-4-methylphenyl)-2-nitrobenzamide
CID 26522920
2-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
CID 54099002
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
N'-(3-methylphenyl)-2-nitrobenzohydrazide
CID 141479150
propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55564872

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate (CID 54770542) is methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(C)cc1Br)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate?
The InChIKey is LGGXYDSRDFHILB-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-11-7-8-12(15(18)9-11)10-14(17(20)23-2)13-5-3-4-6-16(13)19(21)22/h3-10H,1-2H3/b14-10+.
What are the key properties of methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate?
methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate has a molecular weight of 376.21 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 54770542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).