1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone

C14H16BrNO5 — CID 116541742

IUPAC1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCC1CCOCC1
InChIInChI=1S/C14H16BrNO5/c1-9(17)12-6-11(15)7-13(16(18)19)14(12)21-8-10-2-4-20-5-3-10/h6-7,10H,2-5,8H2,1H3
InChIKeyQRXZRXQFAHDJHD-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.37
Rot. Bonds5

About 1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone

1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone (PubChem CID 116541742) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone
PubChem CID116541742
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCC1CCOCC1
InChIInChI=1S/C14H16BrNO5/c1-9(17)12-6-11(15)7-13(16(18)19)14(12)21-8-10-2-4-20-5-3-10/h6-7,10H,2-5,8H2,1H3
InChIKeyQRXZRXQFAHDJHD-UHFFFAOYSA-N
XLogP3.37
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.37
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

2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
CID 116541707
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
CID 116541667
5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
CID 112620882
1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
CID 116541744
1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541767
1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
CID 116541656
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
CID 106704907
1-[5-bromo-3-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]ethanone
CID 116541782
(1R)-1-[5-bromo-2-(cyclohexylmethoxy)-3-nitrophenyl]ethanol
CID 104890823
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone (CID 116541742) is 1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone is CC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCC1CCOCC1.
What is the InChIKey of 1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone?
The InChIKey is QRXZRXQFAHDJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-9(17)12-6-11(15)7-13(16(18)19)14(12)21-8-10-2-4-20-5-3-10/h6-7,10H,2-5,8H2,1H3.
What are the key properties of 1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone?
1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone has a molecular weight of 358.19 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone is sourced from PubChem (CID 116541742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).