1-(2,3-dimethoxy-4-nitrophenyl)ethanone

C10H11NO5 — CID 142498394

IUPAC1-(2,3-dimethoxy-4-nitrophenyl)ethanone
SMILESCOc1c(C(C)=O)ccc([N+](=O)[O-])c1OC
InChIInChI=1S/C10H11NO5/c1-6(12)7-4-5-8(11(13)14)10(16-3)9(7)15-2/h4-5H,1-3H3
InChIKeyROJGRNSLKCLXBC-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.81
Rot. Bonds4

About 1-(2,3-dimethoxy-4-nitrophenyl)ethanone

1-(2,3-dimethoxy-4-nitrophenyl)ethanone (PubChem CID 142498394) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 1-(2,3-dimethoxy-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2,3-dimethoxy-4-nitrophenyl)ethanone
PubChem CID142498394
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name1-(2,3-dimethoxy-4-nitrophenyl)ethanone
SMILESCOc1c(C(C)=O)ccc([N+](=O)[O-])c1OC
InChIInChI=1S/C10H11NO5/c1-6(12)7-4-5-8(11(13)14)10(16-3)9(7)15-2/h4-5H,1-3H3
InChIKeyROJGRNSLKCLXBC-UHFFFAOYSA-N
XLogP1.81
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.81
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'}

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Related Compounds

1-(3-amino-2-methoxy-4-nitrophenyl)ethanone
CID 171023183
1-[2-methoxy-4-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171026183
3-hydroxy-2-methoxy-4-nitrobenzoic acid
CID 58316178
1-(5-amino-2-methoxy-3-nitrophenyl)ethanone
CID 131574213
1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone
CID 171026431
1-(3-ethoxy-2-iodo-4-nitrophenyl)ethanone
CID 171016537
1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171026129
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
1-(4-chloro-2,3-dimethoxyphenyl)ethanone
CID 84680566
2-chloro-3-methoxy-1-methyl-4-nitrobenzene
CID 119002827
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxy-4-nitrophenyl)ethanone?
The IUPAC name of 1-(2,3-dimethoxy-4-nitrophenyl)ethanone (CID 142498394) is 1-(2,3-dimethoxy-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2,3-dimethoxy-4-nitrophenyl)ethanone?
The canonical SMILES for 1-(2,3-dimethoxy-4-nitrophenyl)ethanone is COc1c(C(C)=O)ccc([N+](=O)[O-])c1OC.
What is the InChIKey of 1-(2,3-dimethoxy-4-nitrophenyl)ethanone?
The InChIKey is ROJGRNSLKCLXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-6(12)7-4-5-8(11(13)14)10(16-3)9(7)15-2/h4-5H,1-3H3.
What are the key properties of 1-(2,3-dimethoxy-4-nitrophenyl)ethanone?
1-(2,3-dimethoxy-4-nitrophenyl)ethanone has a molecular weight of 225.20 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxy-4-nitrophenyl)ethanone is sourced from PubChem (CID 142498394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).