2-(2-methyl-3-nitrophenoxy)pentan-3-one

C12H15NO4 — CID 64867168

IUPAC2-(2-methyl-3-nitrophenoxy)pentan-3-one
SMILESCCC(=O)C(C)Oc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H15NO4/c1-4-11(14)9(3)17-12-7-5-6-10(8(12)2)13(15)16/h5-7,9H,4H2,1-3H3
InChIKeyIYLTXFYTSYAEMM-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.65
Rot. Bonds5

About 2-(2-methyl-3-nitrophenoxy)pentan-3-one

2-(2-methyl-3-nitrophenoxy)pentan-3-one (PubChem CID 64867168) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(2-methyl-3-nitrophenoxy)pentan-3-one.

Molecular Properties

Compound Name2-(2-methyl-3-nitrophenoxy)pentan-3-one
PubChem CID64867168
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(2-methyl-3-nitrophenoxy)pentan-3-one
SMILESCCC(=O)C(C)Oc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H15NO4/c1-4-11(14)9(3)17-12-7-5-6-10(8(12)2)13(15)16/h5-7,9H,4H2,1-3H3
InChIKeyIYLTXFYTSYAEMM-UHFFFAOYSA-N
XLogP2.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.65
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

diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate
CID 174484705
(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
2-(2-methyl-6-nitrophenyl)pentan-3-one
CID 115554102
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one
CID 64866319
2-(2,3-dimethylphenoxy)-N-(2-nitrophenyl)propanamide
CID 53266753
(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid
CID 90041073
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
2-(2-chlorophenoxy)pentan-3-one
CID 64866523
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
(2S)-N-(2-methyl-3-nitrophenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 93488024

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-nitrophenoxy)pentan-3-one?
The IUPAC name of 2-(2-methyl-3-nitrophenoxy)pentan-3-one (CID 64867168) is 2-(2-methyl-3-nitrophenoxy)pentan-3-one.
What is the SMILES notation for 2-(2-methyl-3-nitrophenoxy)pentan-3-one?
The canonical SMILES for 2-(2-methyl-3-nitrophenoxy)pentan-3-one is CCC(=O)C(C)Oc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-(2-methyl-3-nitrophenoxy)pentan-3-one?
The InChIKey is IYLTXFYTSYAEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-11(14)9(3)17-12-7-5-6-10(8(12)2)13(15)16/h5-7,9H,4H2,1-3H3.
What are the key properties of 2-(2-methyl-3-nitrophenoxy)pentan-3-one?
2-(2-methyl-3-nitrophenoxy)pentan-3-one has a molecular weight of 237.25 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-nitrophenoxy)pentan-3-one is sourced from PubChem (CID 64867168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).