3-chloro-N-ethoxy-5-nitrobenzamide

C9H9ClN2O4 — CID 78994602

IUPAC3-chloro-N-ethoxy-5-nitrobenzamide
SMILESCCONC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H9ClN2O4/c1-2-16-11-9(13)6-3-7(10)5-8(4-6)12(14)15/h3-5H,2H2,1H3,(H,11,13)
InChIKeyBYASCWZGEMWCPM-UHFFFAOYSA-N
MW244.63 g/mol
LogP1.93
Rot. Bonds4

About 3-chloro-N-ethoxy-5-nitrobenzamide

3-chloro-N-ethoxy-5-nitrobenzamide (PubChem CID 78994602) has the molecular formula C9H9ClN2O4 and a molecular weight of 244.63 g/mol. Its IUPAC name is 3-chloro-N-ethoxy-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-ethoxy-5-nitrobenzamide
PubChem CID78994602
Molecular FormulaC9H9ClN2O4
Molecular Weight244.63 g/mol
Exact Mass244.03
IUPAC Name3-chloro-N-ethoxy-5-nitrobenzamide
SMILESCCONC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H9ClN2O4/c1-2-16-11-9(13)6-3-7(10)5-8(4-6)12(14)15/h3-5H,2H2,1H3,(H,11,13)
InChIKeyBYASCWZGEMWCPM-UHFFFAOYSA-N
XLogP1.93
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304415
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
N-[(2S,3R)-1-(ethoxyamino)-3-hydroxy-1-oxobutan-2-yl]-3,5-dinitrobenzamide
CID 101117262
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide
CID 107845619
3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 115640654
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
CID 104817535
3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 115409904
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 114006492

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethoxy-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-ethoxy-5-nitrobenzamide (CID 78994602) is 3-chloro-N-ethoxy-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-ethoxy-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-ethoxy-5-nitrobenzamide is CCONC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-ethoxy-5-nitrobenzamide?
The InChIKey is BYASCWZGEMWCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4/c1-2-16-11-9(13)6-3-7(10)5-8(4-6)12(14)15/h3-5H,2H2,1H3,(H,11,13).
What are the key properties of 3-chloro-N-ethoxy-5-nitrobenzamide?
3-chloro-N-ethoxy-5-nitrobenzamide has a molecular weight of 244.63 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethoxy-5-nitrobenzamide is sourced from PubChem (CID 78994602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).