3-ethyl-2-nitrobenzoyl chloride

C9H8ClNO3 — CID 139644229

IUPAC3-ethyl-2-nitrobenzoyl chloride
SMILESCCc1cccc(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO3/c1-2-6-4-3-5-7(9(10)12)8(6)11(13)14/h3-5H,2H2,1H3
InChIKeyDJELYZIIQCTEFW-UHFFFAOYSA-N
MW213.62 g/mol
LogP2.54
Rot. Bonds3

About 3-ethyl-2-nitrobenzoyl chloride

3-ethyl-2-nitrobenzoyl chloride (PubChem CID 139644229) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is 3-ethyl-2-nitrobenzoyl chloride.

Molecular Properties

Compound Name3-ethyl-2-nitrobenzoyl chloride
PubChem CID139644229
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name3-ethyl-2-nitrobenzoyl chloride
SMILESCCc1cccc(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO3/c1-2-6-4-3-5-7(9(10)12)8(6)11(13)14/h3-5H,2H2,1H3
InChIKeyDJELYZIIQCTEFW-UHFFFAOYSA-N
XLogP2.54
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152
2-nitro-3-sulfanylbenzoyl chloride;zinc
CID 174848151
3-butyl-2-nitrobenzoic acid
CID 68623625
2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 131870239
nitro 2-carbonochloridoyl-3-ethylbenzoate
CID 174639850
(4,6-dimethoxypyrimidin-2-yl)-(3-ethyl-2-nitrophenyl)methanone
CID 18417992
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479
(E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium
CID 135743957
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
1-(3-hydroxy-2-nitrophenyl)propan-1-one
CID 21450264

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-nitrobenzoyl chloride?
The IUPAC name of 3-ethyl-2-nitrobenzoyl chloride (CID 139644229) is 3-ethyl-2-nitrobenzoyl chloride.
What is the SMILES notation for 3-ethyl-2-nitrobenzoyl chloride?
The canonical SMILES for 3-ethyl-2-nitrobenzoyl chloride is CCc1cccc(C(=O)Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-2-nitrobenzoyl chloride?
The InChIKey is DJELYZIIQCTEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-2-6-4-3-5-7(9(10)12)8(6)11(13)14/h3-5H,2H2,1H3.
What are the key properties of 3-ethyl-2-nitrobenzoyl chloride?
3-ethyl-2-nitrobenzoyl chloride has a molecular weight of 213.62 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-nitrobenzoyl chloride is sourced from PubChem (CID 139644229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).