ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate

C12H13NO6 — CID 18370237

IUPACethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C12H13NO6/c1-3-19-12(15)10(14)7-8-6-9(13(16)17)4-5-11(8)18-2/h4-6H,3,7H2,1-2H3
InChIKeyDTOCZDTYTOPMSH-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.28
Rot. Bonds6

About ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate

ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate (PubChem CID 18370237) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
PubChem CID18370237
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Nameethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C12H13NO6/c1-3-19-12(15)10(14)7-8-6-9(13(16)17)4-5-11(8)18-2/h4-6H,3,7H2,1-2H3
InChIKeyDTOCZDTYTOPMSH-UHFFFAOYSA-N
XLogP1.28
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.28
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

methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate
CID 102639117
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N,N-diethyl-2-[(2-methoxy-5-nitrophenyl)methyl-methylamino]acetamide
CID 134044889
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
CID 86274946
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
N-(2-methoxy-5-nitrophenyl)propanehydrazide
CID 71146725

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate (CID 18370237) is ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate is CCOC(=O)C(=O)Cc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate?
The InChIKey is DTOCZDTYTOPMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-3-19-12(15)10(14)7-8-6-9(13(16)17)4-5-11(8)18-2/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate?
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate has a molecular weight of 267.24 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate is sourced from PubChem (CID 18370237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).