1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone

C12H10BrNO4 — CID 116541667

IUPAC1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
SMILESC#CCCOc1c(C(C)=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrNO4/c1-3-4-5-18-12-10(8(2)15)6-9(13)7-11(12)14(16)17/h1,6-7H,4-5H2,2H3
InChIKeyZVOXVRJWBJPXNZ-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.96
Rot. Bonds5

About 1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone

1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone (PubChem CID 116541667) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
PubChem CID116541667
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
SMILESC#CCCOc1c(C(C)=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrNO4/c1-3-4-5-18-12-10(8(2)15)6-9(13)7-11(12)14(16)17/h1,6-7H,4-5H2,2H3
InChIKeyZVOXVRJWBJPXNZ-UHFFFAOYSA-N
XLogP2.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
CID 116541707
1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
CID 116541744
1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
CID 116541656
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
1-[5-bromo-3-nitro-2-(2-thiophen-3-ylethoxy)phenyl]ethanone
CID 116541771
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
CID 106704907
1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 116541742
1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanone
CID 116541801
1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541787
1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541767
1-[5-bromo-3-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]ethanone
CID 116541782
2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid
CID 116541760

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone?
The IUPAC name of 1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone (CID 116541667) is 1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone is C#CCCOc1c(C(C)=O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone?
The InChIKey is ZVOXVRJWBJPXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-3-4-5-18-12-10(8(2)15)6-9(13)7-11(12)14(16)17/h1,6-7H,4-5H2,2H3.
What are the key properties of 1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone?
1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone has a molecular weight of 312.12 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone is sourced from PubChem (CID 116541667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).