2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid

C17H12BrNO6 — CID 54327972

IUPAC2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid
SMILESCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1Br)c1ccccc1C(=O)O
InChIInChI=1S/C17H12BrNO6/c1-25-17(22)14(12-4-2-3-5-13(12)16(20)21)8-10-6-7-11(19(23)24)9-15(10)18/h2-9H,1H3,(H,20,21)
InChIKeySWHIWCQMHMPEPO-UHFFFAOYSA-N
MW406.19 g/mol
LogP3.77
Rot. Bonds5

About 2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid

2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid (PubChem CID 54327972) has the molecular formula C17H12BrNO6 and a molecular weight of 406.19 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid
PubChem CID54327972
Molecular FormulaC17H12BrNO6
Molecular Weight406.19 g/mol
Exact Mass404.98
IUPAC Name2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid
SMILESCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1Br)c1ccccc1C(=O)O
InChIInChI=1S/C17H12BrNO6/c1-25-17(22)14(12-4-2-3-5-13(12)16(20)21)8-10-6-7-11(19(23)24)9-15(10)18/h2-9H,1H3,(H,20,21)
InChIKeySWHIWCQMHMPEPO-UHFFFAOYSA-N
XLogP3.77
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
CID 67767018
methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate
CID 54770542
diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
CID 2752885
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate
CID 67254563
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
CID 60791994
bis(4-nitrophthalic acid);zirconium
CID 5176883
1,3-dinitrobenzene;methyl benzoate
CID 174443884

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid?
The IUPAC name of 2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid (CID 54327972) is 2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid.
What is the SMILES notation for 2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid?
The canonical SMILES for 2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid is COC(=O)C(=Cc1ccc([N+](=O)[O-])cc1Br)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid?
The InChIKey is SWHIWCQMHMPEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO6/c1-25-17(22)14(12-4-2-3-5-13(12)16(20)21)8-10-6-7-11(19(23)24)9-15(10)18/h2-9H,1H3,(H,20,21).
What are the key properties of 2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid?
2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid has a molecular weight of 406.19 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid is sourced from PubChem (CID 54327972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).