3-(5-methyl-2-nitrophenoxy)butan-2-one

C11H13NO4 — CID 60652373

IUPAC3-(5-methyl-2-nitrophenoxy)butan-2-one
SMILESCC(=O)C(C)Oc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-7-4-5-10(12(14)15)11(6-7)16-9(3)8(2)13/h4-6,9H,1-3H3
InChIKeyLHIXHLJTTDLCBL-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.26
Rot. Bonds4

About 3-(5-methyl-2-nitrophenoxy)butan-2-one

3-(5-methyl-2-nitrophenoxy)butan-2-one (PubChem CID 60652373) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(5-methyl-2-nitrophenoxy)butan-2-one.

Molecular Properties

Compound Name3-(5-methyl-2-nitrophenoxy)butan-2-one
PubChem CID60652373
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-(5-methyl-2-nitrophenoxy)butan-2-one
SMILESCC(=O)C(C)Oc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-7-4-5-10(12(14)15)11(6-7)16-9(3)8(2)13/h4-6,9H,1-3H3
InChIKeyLHIXHLJTTDLCBL-UHFFFAOYSA-N
XLogP2.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-(5-methyl-2-nitrophenoxy)pentanoic acid
CID 62214693
3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid
CID 103223972
3-nitro-4-(3-oxobutan-2-yloxy)benzamide
CID 62034378
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 7438408
(2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8563079
1-(5-methyl-2-nitrophenoxy)cyclopentan-1-ol
CID 67786788
3-(2-bromo-5-nitrophenoxy)butan-2-one
CID 103011057
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273
(1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 63374737

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-nitrophenoxy)butan-2-one?
The IUPAC name of 3-(5-methyl-2-nitrophenoxy)butan-2-one (CID 60652373) is 3-(5-methyl-2-nitrophenoxy)butan-2-one.
What is the SMILES notation for 3-(5-methyl-2-nitrophenoxy)butan-2-one?
The canonical SMILES for 3-(5-methyl-2-nitrophenoxy)butan-2-one is CC(=O)C(C)Oc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-methyl-2-nitrophenoxy)butan-2-one?
The InChIKey is LHIXHLJTTDLCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-4-5-10(12(14)15)11(6-7)16-9(3)8(2)13/h4-6,9H,1-3H3.
What are the key properties of 3-(5-methyl-2-nitrophenoxy)butan-2-one?
3-(5-methyl-2-nitrophenoxy)butan-2-one has a molecular weight of 223.23 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-nitrophenoxy)butan-2-one is sourced from PubChem (CID 60652373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).