[2-(3-nitrophenoxy)acetyl] pentanoate

C13H15NO6 — CID 174594724

IUPAC[2-(3-nitrophenoxy)acetyl] pentanoate
SMILESCCCCC(=O)OC(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO6/c1-2-3-7-12(15)20-13(16)9-19-11-6-4-5-10(8-11)14(17)18/h4-6,8H,2-3,7,9H2,1H3
InChIKeyRITNLVRFPPHPEY-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.23
Rot. Bonds7

About [2-(3-nitrophenoxy)acetyl] pentanoate

[2-(3-nitrophenoxy)acetyl] pentanoate (PubChem CID 174594724) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is [2-(3-nitrophenoxy)acetyl] pentanoate.

Molecular Properties

Compound Name[2-(3-nitrophenoxy)acetyl] pentanoate
PubChem CID174594724
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name[2-(3-nitrophenoxy)acetyl] pentanoate
SMILESCCCCC(=O)OC(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO6/c1-2-3-7-12(15)20-13(16)9-19-11-6-4-5-10(8-11)14(17)18/h4-6,8H,2-3,7,9H2,1H3
InChIKeyRITNLVRFPPHPEY-UHFFFAOYSA-N
XLogP2.23
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-octoxybenzene
CID 3442932
bis(3-nitrophenyl) hexanedioate
CID 139641795
1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
4-(3-nitrophenoxy)butan-2-one
CID 60693072
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760
1-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenoxy)acetyl] pentanoate?
The IUPAC name of [2-(3-nitrophenoxy)acetyl] pentanoate (CID 174594724) is [2-(3-nitrophenoxy)acetyl] pentanoate.
What is the SMILES notation for [2-(3-nitrophenoxy)acetyl] pentanoate?
The canonical SMILES for [2-(3-nitrophenoxy)acetyl] pentanoate is CCCCC(=O)OC(=O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenoxy)acetyl] pentanoate?
The InChIKey is RITNLVRFPPHPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-2-3-7-12(15)20-13(16)9-19-11-6-4-5-10(8-11)14(17)18/h4-6,8H,2-3,7,9H2,1H3.
What are the key properties of [2-(3-nitrophenoxy)acetyl] pentanoate?
[2-(3-nitrophenoxy)acetyl] pentanoate has a molecular weight of 281.26 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenoxy)acetyl] pentanoate is sourced from PubChem (CID 174594724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).