[3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate

C14H17NO5 — CID 11391824

IUPAC[3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate
SMILESCCC(C)C(=O)C(OC(C)=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO5/c1-4-9(2)13(17)14(20-10(3)16)11-7-5-6-8-12(11)15(18)19/h5-9,14H,4H2,1-3H3
InChIKeyOAFVJJOLCGXJFC-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.81
Rot. Bonds6

About [3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate

[3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate (PubChem CID 11391824) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is [3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate.

Molecular Properties

Compound Name[3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate
PubChem CID11391824
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name[3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate
SMILESCCC(C)C(=O)C(OC(C)=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO5/c1-4-9(2)13(17)14(20-10(3)16)11-7-5-6-8-12(11)15(18)19/h5-9,14H,4H2,1-3H3
InChIKeyOAFVJJOLCGXJFC-UHFFFAOYSA-N
XLogP2.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-nitrophenyl)butanoic acid
CID 93333341
[1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate
CID 174776740
1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one
CID 152545719
2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
CID 10988217
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
[acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate
CID 121219480
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate?
The IUPAC name of [3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate (CID 11391824) is [3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate.
What is the SMILES notation for [3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate?
The canonical SMILES for [3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate is CCC(C)C(=O)C(OC(C)=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate?
The InChIKey is OAFVJJOLCGXJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-9(2)13(17)14(20-10(3)16)11-7-5-6-8-12(11)15(18)19/h5-9,14H,4H2,1-3H3.
What are the key properties of [3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate?
[3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate has a molecular weight of 279.29 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate is sourced from PubChem (CID 11391824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).