4-(3-nitrophenoxy)butan-2-one

C10H11NO4 — CID 60693072

IUPAC4-(3-nitrophenoxy)butan-2-one
SMILESCC(=O)CCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO4/c1-8(12)5-6-15-10-4-2-3-9(7-10)11(13)14/h2-4,7H,5-6H2,1H3
InChIKeyADCVCCIYHAGTMN-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.95
Rot. Bonds5

About 4-(3-nitrophenoxy)butan-2-one

4-(3-nitrophenoxy)butan-2-one (PubChem CID 60693072) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 4-(3-nitrophenoxy)butan-2-one.

Molecular Properties

Compound Name4-(3-nitrophenoxy)butan-2-one
PubChem CID60693072
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name4-(3-nitrophenoxy)butan-2-one
SMILESCC(=O)CCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO4/c1-8(12)5-6-15-10-4-2-3-9(7-10)11(13)14/h2-4,7H,5-6H2,1H3
InChIKeyADCVCCIYHAGTMN-UHFFFAOYSA-N
XLogP1.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.95
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

1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-octoxybenzene
CID 3442932
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
CID 60542074
1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
4-(3-nitrophenoxy)pentan-2-one
CID 64698549
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate
CID 60611207
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenoxy)butan-2-one?
The IUPAC name of 4-(3-nitrophenoxy)butan-2-one (CID 60693072) is 4-(3-nitrophenoxy)butan-2-one.
What is the SMILES notation for 4-(3-nitrophenoxy)butan-2-one?
The canonical SMILES for 4-(3-nitrophenoxy)butan-2-one is CC(=O)CCOc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitrophenoxy)butan-2-one?
The InChIKey is ADCVCCIYHAGTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-8(12)5-6-15-10-4-2-3-9(7-10)11(13)14/h2-4,7H,5-6H2,1H3.
What are the key properties of 4-(3-nitrophenoxy)butan-2-one?
4-(3-nitrophenoxy)butan-2-one has a molecular weight of 209.20 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenoxy)butan-2-one is sourced from PubChem (CID 60693072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).