nitro 2-carbonochloridoyl-3-ethylbenzoate

C10H8ClNO5 — CID 174639850

IUPACnitro 2-carbonochloridoyl-3-ethylbenzoate
SMILESCCc1cccc(C(=O)O[N+](=O)[O-])c1C(=O)Cl
InChIInChI=1S/C10H8ClNO5/c1-2-6-4-3-5-7(8(6)9(11)13)10(14)17-12(15)16/h3-5H,2H2,1H3
InChIKeyPGVANXCVELKHJZ-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.98
Rot. Bonds4

About nitro 2-carbonochloridoyl-3-ethylbenzoate

nitro 2-carbonochloridoyl-3-ethylbenzoate (PubChem CID 174639850) has the molecular formula C10H8ClNO5 and a molecular weight of 257.63 g/mol. Its IUPAC name is nitro 2-carbonochloridoyl-3-ethylbenzoate.

Molecular Properties

Compound Namenitro 2-carbonochloridoyl-3-ethylbenzoate
PubChem CID174639850
Molecular FormulaC10H8ClNO5
Molecular Weight257.63 g/mol
Exact Mass257.01
IUPAC Namenitro 2-carbonochloridoyl-3-ethylbenzoate
SMILESCCc1cccc(C(=O)O[N+](=O)[O-])c1C(=O)Cl
InChIInChI=1S/C10H8ClNO5/c1-2-6-4-3-5-7(8(6)9(11)13)10(14)17-12(15)16/h3-5H,2H2,1H3
InChIKeyPGVANXCVELKHJZ-UHFFFAOYSA-N
XLogP1.98
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

nitro 3-ethyl-2-(hydroxymethyl)benzoate
CID 174717510
3-ethyl-2-nitrobenzoyl chloride
CID 139644229
nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate
CID 174651776
3-butylbenzene-1,2-dicarbonyl chloride
CID 18925831
calcium;hydride;nitro naphthalene-1-carboxylate
CID 174900820
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
nitro 3-bromo-2-chloro-5-ethylbenzoate
CID 174362088
nitro 4-amino-3-ethylbenzoate
CID 174312439
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
nitro 3-amino-5-ethylbenzoate
CID 175244471
1-(2,6-diethylphenyl)ethanone
CID 14939611

Frequently Asked Questions

What is the IUPAC name of nitro 2-carbonochloridoyl-3-ethylbenzoate?
The IUPAC name of nitro 2-carbonochloridoyl-3-ethylbenzoate (CID 174639850) is nitro 2-carbonochloridoyl-3-ethylbenzoate.
What is the SMILES notation for nitro 2-carbonochloridoyl-3-ethylbenzoate?
The canonical SMILES for nitro 2-carbonochloridoyl-3-ethylbenzoate is CCc1cccc(C(=O)O[N+](=O)[O-])c1C(=O)Cl.
What is the InChIKey of nitro 2-carbonochloridoyl-3-ethylbenzoate?
The InChIKey is PGVANXCVELKHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5/c1-2-6-4-3-5-7(8(6)9(11)13)10(14)17-12(15)16/h3-5H,2H2,1H3.
What are the key properties of nitro 2-carbonochloridoyl-3-ethylbenzoate?
nitro 2-carbonochloridoyl-3-ethylbenzoate has a molecular weight of 257.63 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-carbonochloridoyl-3-ethylbenzoate is sourced from PubChem (CID 174639850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).