5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid

C11H8BrNO4 — CID 170466974

IUPAC5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
SMILESO=C(O)c1cc(C#CCCBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8BrNO4/c12-6-2-1-3-8-4-5-10(13(16)17)9(7-8)11(14)15/h4-5,7H,2,6H2,(H,14,15)
InChIKeyZXQWHSVOXJVDJM-UHFFFAOYSA-N
MW298.09 g/mol
LogP2.43
Rot. Bonds3

About 5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid

5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid (PubChem CID 170466974) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
PubChem CID170466974
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Name5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
SMILESO=C(O)c1cc(C#CCCBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8BrNO4/c12-6-2-1-3-8-4-5-10(13(16)17)9(7-8)11(14)15/h4-5,7H,2,6H2,(H,14,15)
InChIKeyZXQWHSVOXJVDJM-UHFFFAOYSA-N
XLogP2.43
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 52.43
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(4-bromobut-1-ynyl)benzoic acid
CID 170466531
1-(2-nitro-5-oct-1-ynylphenyl)ethanone
CID 169081144
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid
CID 170461639
5-(4-bromobut-1-ynyl)-2-hydroxybenzamide
CID 170466528
5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
CID 170468632
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid
CID 170467069
1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone
CID 170466996
3-(3-fluoro-4-nitrophenyl)prop-2-yn-1-ol
CID 169485314
5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde
CID 170466979
2-(4-bromobut-1-ynyl)-4-chlorobenzoic acid
CID 170466342
5-(4-bromobut-1-ynyl)-2-chloro-3-nitropyridine
CID 170466432

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid?
The IUPAC name of 5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid (CID 170466974) is 5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid is O=C(O)c1cc(C#CCCBr)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid?
The InChIKey is ZXQWHSVOXJVDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c12-6-2-1-3-8-4-5-10(13(16)17)9(7-8)11(14)15/h4-5,7H,2,6H2,(H,14,15).
What are the key properties of 5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid?
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid has a molecular weight of 298.09 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid is sourced from PubChem (CID 170466974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).