2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one

C13H17NO4 — CID 64866319

IUPAC2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one
SMILESCCC(=O)C(C)Oc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO4/c1-5-12(15)10(4)18-13-9(3)6-8(2)7-11(13)14(16)17/h6-7,10H,5H2,1-4H3
InChIKeyRTPCRJKWJNQETR-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.96
Rot. Bonds5

About 2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one

2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one (PubChem CID 64866319) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one.

Molecular Properties

Compound Name2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one
PubChem CID64866319
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one
SMILESCCC(=O)C(C)Oc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO4/c1-5-12(15)10(4)18-13-9(3)6-8(2)7-11(13)14(16)17/h6-7,10H,5H2,1-4H3
InChIKeyRTPCRJKWJNQETR-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 ≤ 500251.28
LogP ≤ 52.96
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

2-(2,4-dimethyl-6-nitrophenoxy)propanehydrazide
CID 63570531
(2R)-2-(2,4-dimethyl-6-nitrophenoxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41037031
2-(2-methyl-3-nitrophenoxy)pentan-3-one
CID 64867168
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233
1-(2,4-dimethyl-6-nitrophenoxy)-3-methoxypropan-2-one
CID 107508134
2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 63628413
2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 66220832
2-(4-bromo-2-methyl-6-nitrophenoxy)propanehydrazide
CID 79844395
1-amino-3-(2,4-dimethyl-6-nitrophenoxy)propan-2-ol
CID 59762030
N-(4-acetamidophenyl)-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
CID 23989229
1-(2,4-dimethyl-6-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476087
N-(2,4-dimethyl-6-nitrophenyl)propanamide
CID 66522913

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one?
The IUPAC name of 2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one (CID 64866319) is 2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one.
What is the SMILES notation for 2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one?
The canonical SMILES for 2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one is CCC(=O)C(C)Oc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one?
The InChIKey is RTPCRJKWJNQETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-5-12(15)10(4)18-13-9(3)6-8(2)7-11(13)14(16)17/h6-7,10H,5H2,1-4H3.
What are the key properties of 2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one?
2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one has a molecular weight of 251.28 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 2-(2,4-dimethyl-6-nitrophenoxy)pentan-3-one is sourced from PubChem (CID 64866319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).