4-chloro-N,N-dimethyl-2-nitrobenzamide

C9H9ClN2O3 — CID 789186

IUPAC4-chloro-N,N-dimethyl-2-nitrobenzamide
SMILESCN(C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3/c1-11(2)9(13)7-4-3-6(10)5-8(7)12(14)15/h3-5H,1-2H3
InChIKeyMNVUBOXXFMXSLP-UHFFFAOYSA-N
MW228.64 g/mol
LogP1.95
Rot. Bonds2

About 4-chloro-N,N-dimethyl-2-nitrobenzamide

4-chloro-N,N-dimethyl-2-nitrobenzamide (PubChem CID 789186) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.64 g/mol. Its IUPAC name is 4-chloro-N,N-dimethyl-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N,N-dimethyl-2-nitrobenzamide
PubChem CID789186
Molecular FormulaC9H9ClN2O3
Molecular Weight228.64 g/mol
Exact Mass228.03
IUPAC Name4-chloro-N,N-dimethyl-2-nitrobenzamide
SMILESCN(C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3/c1-11(2)9(13)7-4-3-6(10)5-8(7)12(14)15/h3-5H,1-2H3
InChIKeyMNVUBOXXFMXSLP-UHFFFAOYSA-N
XLogP1.95
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-dimethyl-2-nitrobenzamide?
The IUPAC name of 4-chloro-N,N-dimethyl-2-nitrobenzamide (CID 789186) is 4-chloro-N,N-dimethyl-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N,N-dimethyl-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N,N-dimethyl-2-nitrobenzamide is CN(C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N,N-dimethyl-2-nitrobenzamide?
The InChIKey is MNVUBOXXFMXSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-11(2)9(13)7-4-3-6(10)5-8(7)12(14)15/h3-5H,1-2H3.
What are the key properties of 4-chloro-N,N-dimethyl-2-nitrobenzamide?
4-chloro-N,N-dimethyl-2-nitrobenzamide has a molecular weight of 228.64 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-dimethyl-2-nitrobenzamide is sourced from PubChem (CID 789186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).