3-ethoxy-2-nitrobenzoyl chloride

C9H8ClNO4 — CID 139644234

IUPAC3-ethoxy-2-nitrobenzoyl chloride
SMILESCCOc1cccc(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-2-15-7-5-3-4-6(9(10)12)8(7)11(13)14/h3-5H,2H2,1H3
InChIKeyCDCWHGZGPOQBGU-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.37
Rot. Bonds4

About 3-ethoxy-2-nitrobenzoyl chloride

3-ethoxy-2-nitrobenzoyl chloride (PubChem CID 139644234) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 3-ethoxy-2-nitrobenzoyl chloride.

Molecular Properties

Compound Name3-ethoxy-2-nitrobenzoyl chloride
PubChem CID139644234
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name3-ethoxy-2-nitrobenzoyl chloride
SMILESCCOc1cccc(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-2-15-7-5-3-4-6(9(10)12)8(7)11(13)14/h3-5H,2H2,1H3
InChIKeyCDCWHGZGPOQBGU-UHFFFAOYSA-N
XLogP2.37
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.37
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

3-ethyl-2-nitrobenzoyl chloride
CID 139644229
2-(3-ethoxy-2-nitrophenyl)acetamide
CID 69300163
1-ethoxy-3-iodo-2-nitrobenzene
CID 135336837
3-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 69405433
2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid
CID 113392862
2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid
CID 104571808
2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152
2-ethoxy-3-methoxybenzoyl chloride
CID 21314777
2-nitro-3-sulfanylbenzoyl chloride;zinc
CID 174848151
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
2-(3-ethoxy-2-nitroanilino)butanoic acid
CID 113392860
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-nitrobenzoyl chloride?
The IUPAC name of 3-ethoxy-2-nitrobenzoyl chloride (CID 139644234) is 3-ethoxy-2-nitrobenzoyl chloride.
What is the SMILES notation for 3-ethoxy-2-nitrobenzoyl chloride?
The canonical SMILES for 3-ethoxy-2-nitrobenzoyl chloride is CCOc1cccc(C(=O)Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-2-nitrobenzoyl chloride?
The InChIKey is CDCWHGZGPOQBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-2-15-7-5-3-4-6(9(10)12)8(7)11(13)14/h3-5H,2H2,1H3.
What are the key properties of 3-ethoxy-2-nitrobenzoyl chloride?
3-ethoxy-2-nitrobenzoyl chloride has a molecular weight of 229.62 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-nitrobenzoyl chloride is sourced from PubChem (CID 139644234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).