ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate

C14H17NO6 — CID 11208654

IUPACethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cccc(OC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-4-20-14(17)11(16)8-10-6-5-7-12(21-9(2)3)13(10)15(18)19/h5-7,9H,4,8H2,1-3H3
InChIKeyNKJASRVOUMZWMY-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.06
Rot. Bonds7

About ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate

ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate (PubChem CID 11208654) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate
PubChem CID11208654
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Nameethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cccc(OC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-4-20-14(17)11(16)8-10-6-5-7-12(21-9(2)3)13(10)15(18)19/h5-7,9H,4,8H2,1-3H3
InChIKeyNKJASRVOUMZWMY-UHFFFAOYSA-N
XLogP2.06
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate
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ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
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4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate (CID 11208654) is ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate is CCOC(=O)C(=O)Cc1cccc(OC(C)C)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate?
The InChIKey is NKJASRVOUMZWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-4-20-14(17)11(16)8-10-6-5-7-12(21-9(2)3)13(10)15(18)19/h5-7,9H,4,8H2,1-3H3.
What are the key properties of ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate?
ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate has a molecular weight of 295.29 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate is sourced from PubChem (CID 11208654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).