(2-ethoxy-6-nitrophenyl) pentanoate

C13H17NO5 — CID 91273218

IUPAC(2-ethoxy-6-nitrophenyl) pentanoate
SMILESCCCCC(=O)Oc1c(OCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO5/c1-3-5-9-12(15)19-13-10(14(16)17)7-6-8-11(13)18-4-2/h6-8H,3-5,9H2,1-2H3
InChIKeyOANJHFHMVAUGEK-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.09
Rot. Bonds7

About (2-ethoxy-6-nitrophenyl) pentanoate

(2-ethoxy-6-nitrophenyl) pentanoate (PubChem CID 91273218) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2-ethoxy-6-nitrophenyl) pentanoate.

Molecular Properties

Compound Name(2-ethoxy-6-nitrophenyl) pentanoate
PubChem CID91273218
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2-ethoxy-6-nitrophenyl) pentanoate
SMILESCCCCC(=O)Oc1c(OCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO5/c1-3-5-9-12(15)19-13-10(14(16)17)7-6-8-11(13)18-4-2/h6-8H,3-5,9H2,1-2H3
InChIKeyOANJHFHMVAUGEK-UHFFFAOYSA-N
XLogP3.09
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.09
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl) hexadecanoate
CID 4072416
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
(2,4-dinitrophenyl) pentanoate
CID 71404931
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(3-iodo-2-pentanoyloxyphenyl) pentanoate
CID 90032443
N-[2,5-diethoxy-4-(pentanoylamino)phenyl]-2-nitrobenzamide
CID 3193321
(2-ethoxy-6-formylphenyl) 4-hydroxybutanoate
CID 87707207

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-6-nitrophenyl) pentanoate?
The IUPAC name of (2-ethoxy-6-nitrophenyl) pentanoate (CID 91273218) is (2-ethoxy-6-nitrophenyl) pentanoate.
What is the SMILES notation for (2-ethoxy-6-nitrophenyl) pentanoate?
The canonical SMILES for (2-ethoxy-6-nitrophenyl) pentanoate is CCCCC(=O)Oc1c(OCC)cccc1[N+](=O)[O-].
What is the InChIKey of (2-ethoxy-6-nitrophenyl) pentanoate?
The InChIKey is OANJHFHMVAUGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-5-9-12(15)19-13-10(14(16)17)7-6-8-11(13)18-4-2/h6-8H,3-5,9H2,1-2H3.
What are the key properties of (2-ethoxy-6-nitrophenyl) pentanoate?
(2-ethoxy-6-nitrophenyl) pentanoate has a molecular weight of 267.28 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-6-nitrophenyl) pentanoate is sourced from PubChem (CID 91273218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).