2-chloro-N-methyl-3-nitro-N-propylbenzamide

C11H13ClN2O3 — CID 112576268

IUPAC2-chloro-N-methyl-3-nitro-N-propylbenzamide
SMILESCCCN(C)C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H13ClN2O3/c1-3-7-13(2)11(15)8-5-4-6-9(10(8)12)14(16)17/h4-6H,3,7H2,1-2H3
InChIKeyGTGPCSNYAAICFE-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.73
Rot. Bonds4

About 2-chloro-N-methyl-3-nitro-N-propylbenzamide

2-chloro-N-methyl-3-nitro-N-propylbenzamide (PubChem CID 112576268) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-chloro-N-methyl-3-nitro-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-3-nitro-N-propylbenzamide
PubChem CID112576268
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name2-chloro-N-methyl-3-nitro-N-propylbenzamide
SMILESCCCN(C)C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H13ClN2O3/c1-3-7-13(2)11(15)8-5-4-6-9(10(8)12)14(16)17/h4-6H,3,7H2,1-2H3
InChIKeyGTGPCSNYAAICFE-UHFFFAOYSA-N
XLogP2.73
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.73
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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Related Compounds

5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
2-bromo-N-methyl-3-nitro-N-pentylbenzamide
CID 113367089
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide
CID 115931134
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
2-chloro-N-(2-ethoxyethyl)-N-ethyl-3-nitrobenzamide
CID 115931233
2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 114036643
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
2-chloro-N-cyclopentyl-N-methyl-3-nitrobenzamide
CID 112576264
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
2-chloro-3-nitrobenzoyl bromide
CID 139677086
2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide
CID 115987227
N-[2-(dimethylamino)ethyl]-2-hydrazinyl-N-methyl-3-nitrobenzamide
CID 115937177

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-3-nitro-N-propylbenzamide?
The IUPAC name of 2-chloro-N-methyl-3-nitro-N-propylbenzamide (CID 112576268) is 2-chloro-N-methyl-3-nitro-N-propylbenzamide.
What is the SMILES notation for 2-chloro-N-methyl-3-nitro-N-propylbenzamide?
The canonical SMILES for 2-chloro-N-methyl-3-nitro-N-propylbenzamide is CCCN(C)C(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-methyl-3-nitro-N-propylbenzamide?
The InChIKey is GTGPCSNYAAICFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-3-7-13(2)11(15)8-5-4-6-9(10(8)12)14(16)17/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-3-nitro-N-propylbenzamide?
2-chloro-N-methyl-3-nitro-N-propylbenzamide has a molecular weight of 256.69 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-3-nitro-N-propylbenzamide is sourced from PubChem (CID 112576268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).