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

C11H13NO4 — CID 64698549

IUPAC4-(3-nitrophenoxy)pentan-2-one
SMILESCC(=O)CC(C)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4/c1-8(13)6-9(2)16-11-5-3-4-10(7-11)12(14)15/h3-5,7,9H,6H2,1-2H3
InChIKeyLUOFOMXHMGKNKE-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.34
Rot. Bonds5

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

4-(3-nitrophenoxy)pentan-2-one (PubChem CID 64698549) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-(3-nitrophenoxy)pentan-2-one.

Molecular Properties

Compound Name4-(3-nitrophenoxy)pentan-2-one
PubChem CID64698549
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-(3-nitrophenoxy)pentan-2-one
SMILESCC(=O)CC(C)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4/c1-8(13)6-9(2)16-11-5-3-4-10(7-11)12(14)15/h3-5,7,9H,6H2,1-2H3
InChIKeyLUOFOMXHMGKNKE-UHFFFAOYSA-N
XLogP2.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.34
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

(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
4-(3-nitrophenoxy)butan-2-one
CID 60693072
(2S)-2-(3-nitrophenoxy)-N-propylpropanamide
CID 8956680
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile
CID 64726034
4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid
CID 63073804
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-nitro-3-(trideuteriomethoxy)benzene
CID 71551223

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenoxy)pentan-2-one?
The IUPAC name of 4-(3-nitrophenoxy)pentan-2-one (CID 64698549) is 4-(3-nitrophenoxy)pentan-2-one.
What is the SMILES notation for 4-(3-nitrophenoxy)pentan-2-one?
The canonical SMILES for 4-(3-nitrophenoxy)pentan-2-one is CC(=O)CC(C)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitrophenoxy)pentan-2-one?
The InChIKey is LUOFOMXHMGKNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8(13)6-9(2)16-11-5-3-4-10(7-11)12(14)15/h3-5,7,9H,6H2,1-2H3.
What are the key properties of 4-(3-nitrophenoxy)pentan-2-one?
4-(3-nitrophenoxy)pentan-2-one has a molecular weight of 223.23 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenoxy)pentan-2-one is sourced from PubChem (CID 64698549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).