1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone

C12H10BrNO3 — CID 170466996

IUPAC1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(C#CCCBr)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10BrNO3/c1-9(15)11-6-5-10(4-2-3-7-13)12(8-11)14(16)17/h5-6,8H,3,7H2,1H3
InChIKeyVAZNTKXFLVTOKX-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.93
Rot. Bonds3

About 1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone

1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone (PubChem CID 170466996) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone
PubChem CID170466996
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(C#CCCBr)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10BrNO3/c1-9(15)11-6-5-10(4-2-3-7-13)12(8-11)14(16)17/h5-6,8H,3,7H2,1H3
InChIKeyVAZNTKXFLVTOKX-UHFFFAOYSA-N
XLogP2.93
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.93
H-Bond Donors ≤ 50
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

1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
CID 170466371
sodium 4-acetyl-2-nitrophenolate
CID 158587086
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
N-methyl-3-nitro-4-prop-1-ynylbenzamide
CID 57331532
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine
CID 170466433
3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile
CID 169484244

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone (CID 170466996) is 1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone is CC(=O)c1ccc(C#CCCBr)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone?
The InChIKey is VAZNTKXFLVTOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-9(15)11-6-5-10(4-2-3-7-13)12(8-11)14(16)17/h5-6,8H,3,7H2,1H3.
What are the key properties of 1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone?
1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone has a molecular weight of 296.12 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone is sourced from PubChem (CID 170466996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).