3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide

C13H11ClN2O3S — CID 82781483

IUPAC3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESCN(Cc1cccs1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H11ClN2O3S/c1-15(8-10-3-2-6-20-10)13(17)9-4-5-12(16(18)19)11(14)7-9/h2-7H,8H2,1H3
InChIKeyHMELJOAVTOADBW-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.58
Rot. Bonds4

About 3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide

3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 82781483) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID82781483
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESCN(Cc1cccs1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H11ClN2O3S/c1-15(8-10-3-2-6-20-10)13(17)9-4-5-12(16(18)19)11(14)7-9/h2-7H,8H2,1H3
InChIKeyHMELJOAVTOADBW-UHFFFAOYSA-N
XLogP3.58
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.58
H-Bond Donors ≤ 50
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-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 18114264
4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046946
3-hydroxy-N-methyl-4-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 103712023
3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide
CID 82778780
3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide
CID 86796190
4-fluoro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046947
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
CID 82781655
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680930
4-chloro-3-nitro-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801544
3-amino-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 43527201
4-amino-3,5-dichloro-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 82833096

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide (CID 82781483) is 3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide is CN(Cc1cccs1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is HMELJOAVTOADBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-15(8-10-3-2-6-20-10)13(17)9-4-5-12(16(18)19)11(14)7-9/h2-7H,8H2,1H3.
What are the key properties of 3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 310.76 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 82781483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).