2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile

C10H7BrN2O4 — CID 116541707

IUPAC2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
SMILESCC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCC#N
InChIInChI=1S/C10H7BrN2O4/c1-6(14)8-4-7(11)5-9(13(15)16)10(8)17-3-2-12/h4-5H,3H2,1H3
InChIKeyPWEUDRVDHAMEQS-UHFFFAOYSA-N
MW299.08 g/mol
LogP2.46
Rot. Bonds4

About 2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile

2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile (PubChem CID 116541707) has the molecular formula C10H7BrN2O4 and a molecular weight of 299.08 g/mol. Its IUPAC name is 2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile.

Molecular Properties

Compound Name2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
PubChem CID116541707
Molecular FormulaC10H7BrN2O4
Molecular Weight299.08 g/mol
Exact Mass297.96
IUPAC Name2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
SMILESCC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCC#N
InChIInChI=1S/C10H7BrN2O4/c1-6(14)8-4-7(11)5-9(13(15)16)10(8)17-3-2-12/h4-5H,3H2,1H3
InChIKeyPWEUDRVDHAMEQS-UHFFFAOYSA-N
XLogP2.46
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
CID 116541667
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
CID 116541744
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
CID 106704907
1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
CID 116541656
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
1-[5-bromo-3-nitro-2-(2-thiophen-3-ylethoxy)phenyl]ethanone
CID 116541771

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile?
The IUPAC name of 2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile (CID 116541707) is 2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile.
What is the SMILES notation for 2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile?
The canonical SMILES for 2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile is CC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCC#N.
What is the InChIKey of 2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile?
The InChIKey is PWEUDRVDHAMEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O4/c1-6(14)8-4-7(11)5-9(13(15)16)10(8)17-3-2-12/h4-5H,3H2,1H3.
What are the key properties of 2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile?
2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile has a molecular weight of 299.08 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile is sourced from PubChem (CID 116541707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).