2-methoxy-3-nitrobenzoyl chloride

C8H6ClNO4 — CID 21406531

IUPAC2-methoxy-3-nitrobenzoyl chloride
SMILESCOc1c(C(=O)Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO4/c1-14-7-5(8(9)11)3-2-4-6(7)10(12)13/h2-4H,1H3
InChIKeyCDOHOBATACGOMT-UHFFFAOYSA-N
MW215.59 g/mol
LogP1.98
Rot. Bonds3

About 2-methoxy-3-nitrobenzoyl chloride

2-methoxy-3-nitrobenzoyl chloride (PubChem CID 21406531) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is 2-methoxy-3-nitrobenzoyl chloride.

Molecular Properties

Compound Name2-methoxy-3-nitrobenzoyl chloride
PubChem CID21406531
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name2-methoxy-3-nitrobenzoyl chloride
SMILESCOc1c(C(=O)Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO4/c1-14-7-5(8(9)11)3-2-4-6(7)10(12)13/h2-4H,1H3
InChIKeyCDOHOBATACGOMT-UHFFFAOYSA-N
XLogP1.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.59
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
N'-hydroxy-2-methoxy-3-nitrobenzenecarboximidamide
CID 134574788
potassium 2-methoxy-3-nitrophenol
CID 67083613
3-cyano-2-methoxy-4-nitrobenzoyl chloride
CID 171027217
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide
CID 114630935
(2-methoxy-3-nitrophenyl) dihydrogen phosphate
CID 172766793
(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 107833599
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
CID 104981317
5-ethyl-2-methoxy-3-nitrobenzoyl chloride
CID 50882213
N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide
CID 107155337
[3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone
CID 112745337
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-nitrobenzoyl chloride?
The IUPAC name of 2-methoxy-3-nitrobenzoyl chloride (CID 21406531) is 2-methoxy-3-nitrobenzoyl chloride.
What is the SMILES notation for 2-methoxy-3-nitrobenzoyl chloride?
The canonical SMILES for 2-methoxy-3-nitrobenzoyl chloride is COc1c(C(=O)Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-3-nitrobenzoyl chloride?
The InChIKey is CDOHOBATACGOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c1-14-7-5(8(9)11)3-2-4-6(7)10(12)13/h2-4H,1H3.
What are the key properties of 2-methoxy-3-nitrobenzoyl chloride?
2-methoxy-3-nitrobenzoyl chloride has a molecular weight of 215.59 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-nitrobenzoyl chloride is sourced from PubChem (CID 21406531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).