2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid

C15H10BrNO5 — CID 127260200

IUPAC2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1/C=C/c1cc(Br)ccc1O
InChIInChI=1S/C15H10BrNO5/c16-10-5-7-14(18)9(8-10)4-6-11-12(15(19)20)2-1-3-13(11)17(21)22/h1-8,18H,(H,19,20)/b6-4+
InChIKeyZOPZTNRYOZOXMP-GQCTYLIASA-N
MW364.15 g/mol
LogP3.93
Rot. Bonds4

About 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid

2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid (PubChem CID 127260200) has the molecular formula C15H10BrNO5 and a molecular weight of 364.15 g/mol. Its IUPAC name is 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid
PubChem CID127260200
Molecular FormulaC15H10BrNO5
Molecular Weight364.15 g/mol
Exact Mass362.97
IUPAC Name2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1/C=C/c1cc(Br)ccc1O
InChIInChI=1S/C15H10BrNO5/c16-10-5-7-14(18)9(8-10)4-6-11-12(15(19)20)2-1-3-13(11)17(21)22/h1-8,18H,(H,19,20)/b6-4+
InChIKeyZOPZTNRYOZOXMP-GQCTYLIASA-N
XLogP3.93
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.15
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479211
4-bromo-2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]phenol
CID 23471173
2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid
CID 169466339
2-(3-bromophenoxy)-3-nitrobenzoic acid
CID 115930695
benzene;2-nitrobenzoic acid
CID 19891435
2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid
CID 115932389
2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
CID 3302132
4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid
CID 81495959
4-bromo-2-(2-nitrophenoxy)benzoic acid
CID 61031019
3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 67164663
1-nitro-2,3-bis(2-phenylethenyl)benzene
CID 155903015
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid?
The IUPAC name of 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid (CID 127260200) is 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1/C=C/c1cc(Br)ccc1O.
What is the InChIKey of 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid?
The InChIKey is ZOPZTNRYOZOXMP-GQCTYLIASA-N. The full InChI is InChI=1S/C15H10BrNO5/c16-10-5-7-14(18)9(8-10)4-6-11-12(15(19)20)2-1-3-13(11)17(21)22/h1-8,18H,(H,19,20)/b6-4+.
What are the key properties of 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid?
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid has a molecular weight of 364.15 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3-nitrobenzoic acid is sourced from PubChem (CID 127260200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).