2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid

C10H8BrNO4 — CID 169476312

IUPAC2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C=CCBr
InChIInChI=1S/C10H8BrNO4/c11-5-1-2-7-6-8(12(15)16)3-4-9(7)10(13)14/h1-4,6H,5H2,(H,13,14)
InChIKeyIBEYXHSFNOLSLX-UHFFFAOYSA-N
MW286.08 g/mol
LogP2.70
Rot. Bonds4

About 2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid

2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid (PubChem CID 169476312) has the molecular formula C10H8BrNO4 and a molecular weight of 286.08 g/mol. Its IUPAC name is 2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid
PubChem CID169476312
Molecular FormulaC10H8BrNO4
Molecular Weight286.08 g/mol
Exact Mass284.96
IUPAC Name2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C=CCBr
InChIInChI=1S/C10H8BrNO4/c11-5-1-2-7-6-8(12(15)16)3-4-9(7)10(13)14/h1-4,6H,5H2,(H,13,14)
InChIKeyIBEYXHSFNOLSLX-UHFFFAOYSA-N
XLogP2.70
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.08
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-(3-bromoprop-1-enyl)-4-nitrophenol
CID 169475913
4-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472502
5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid
CID 169456045
4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
CID 169476351
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
1-[(E)-3-bromoprop-1-enyl]-4-nitrobenzene
CID 10444388
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
2-cyano-4-nitrobenzoic acid
CID 14468708
5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
CID 169476355

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid (CID 169476312) is 2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C=CCBr.
What is the InChIKey of 2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid?
The InChIKey is IBEYXHSFNOLSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO4/c11-5-1-2-7-6-8(12(15)16)3-4-9(7)10(13)14/h1-4,6H,5H2,(H,13,14).
What are the key properties of 2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid?
2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid has a molecular weight of 286.08 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid is sourced from PubChem (CID 169476312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).