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

C11H11NO6 — CID 18370815

IUPACmethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C11H11NO6/c1-17-10-4-3-8(12(15)16)5-7(10)6-9(13)11(14)18-2/h3-5H,6H2,1-2H3
InChIKeyYHCPXRHEWXSFJZ-UHFFFAOYSA-N
MW253.21 g/mol
LogP0.89
Rot. Bonds5

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

methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate (PubChem CID 18370815) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
PubChem CID18370815
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Namemethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C11H11NO6/c1-17-10-4-3-8(12(15)16)5-7(10)6-9(13)11(14)18-2/h3-5H,6H2,1-2H3
InChIKeyYHCPXRHEWXSFJZ-UHFFFAOYSA-N
XLogP0.89
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.89
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-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-2-amine
CID 62548144
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid
CID 43247127

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate?
The IUPAC name of methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate (CID 18370815) is methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate is COC(=O)C(=O)Cc1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate?
The InChIKey is YHCPXRHEWXSFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-17-10-4-3-8(12(15)16)5-7(10)6-9(13)11(14)18-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate?
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate has a molecular weight of 253.21 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate is sourced from PubChem (CID 18370815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).