3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate

C11H10NO7- — CID 21459038

IUPAC3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
SMILESCOc1cc(C(=O)CC(=O)[O-])cc([N+](=O)[O-])c1OC
InChIInChI=1S/C11H11NO7/c1-18-9-4-6(8(13)5-10(14)15)3-7(12(16)17)11(9)19-2/h3-4H,5H2,1-2H3,(H,14,15)/p-1
InChIKeyRLTHVBNZNGNPOH-UHFFFAOYSA-M
MW268.20 g/mol
LogP-0.07
Rot. Bonds6

About 3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate

3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate (PubChem CID 21459038) has the molecular formula C11H10NO7- and a molecular weight of 268.20 g/mol. Its IUPAC name is 3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Name3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
PubChem CID21459038
Molecular FormulaC11H10NO7-
Molecular Weight268.20 g/mol
Exact Mass268.05
IUPAC Name3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
SMILESCOc1cc(C(=O)CC(=O)[O-])cc([N+](=O)[O-])c1OC
InChIInChI=1S/C11H11NO7/c1-18-9-4-6(8(13)5-10(14)15)3-7(12(16)17)11(9)19-2/h3-4H,5H2,1-2H3,(H,14,15)/p-1
InChIKeyRLTHVBNZNGNPOH-UHFFFAOYSA-M
XLogP-0.07
TPSA118.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
CID 112720297
2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
CID 21459187
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
4-methoxy-3,5-dinitrobenzohydrazide
CID 4298975
(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 119364743
(3,4-dimethoxy-5-nitrophenyl)-(3-fluoro-5-methoxyphenyl)methanone
CID 172740515
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
CID 159399191
(Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide
CID 140868152
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
(3,4-dimethoxy-5-nitrophenyl)-(2-fluorophenyl)methanone;(2-fluorophenyl)-(4-hydroxy-3-methoxy-5-nitrophenyl)methanone
CID 158356325

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate?
The IUPAC name of 3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate (CID 21459038) is 3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for 3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for 3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate is COc1cc(C(=O)CC(=O)[O-])cc([N+](=O)[O-])c1OC.
What is the InChIKey of 3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate?
The InChIKey is RLTHVBNZNGNPOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO7/c1-18-9-4-6(8(13)5-10(14)15)3-7(12(16)17)11(9)19-2/h3-4H,5H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate?
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate has a molecular weight of 268.20 g/mol, XLogP of -0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 21459038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).