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

C12H9ClN2O3S — CID 82781557

IUPAC3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide
SMILESO=C(NCc1ccsc1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H9ClN2O3S/c13-10-5-9(1-2-11(10)15(17)18)12(16)14-6-8-3-4-19-7-8/h1-5,7H,6H2,(H,14,16)
InChIKeyKJEDSQJLRCKCJV-UHFFFAOYSA-N
MW296.74 g/mol
LogP3.24
Rot. Bonds4

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

3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 82781557) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is 3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide
PubChem CID82781557
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide
SMILESO=C(NCc1ccsc1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H9ClN2O3S/c13-10-5-9(1-2-11(10)15(17)18)12(16)14-6-8-3-4-19-7-8/h1-5,7H,6H2,(H,14,16)
InChIKeyKJEDSQJLRCKCJV-UHFFFAOYSA-N
XLogP3.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 53.24
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

4-hydroxy-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 91647846
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 82781351
3-hydrazinyl-4-nitro-N-(2-thiophen-3-ylethyl)benzamide
CID 62682894
5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 63247819
3-chloro-N-(2,3-dihydroxypropyl)-4-nitrobenzamide
CID 82780881
3-chloro-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-nitrobenzamide
CID 75524262
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
3-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of 3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide (CID 82781557) is 3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide is O=C(NCc1ccsc1)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is KJEDSQJLRCKCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c13-10-5-9(1-2-11(10)15(17)18)12(16)14-6-8-3-4-19-7-8/h1-5,7H,6H2,(H,14,16).
What are the key properties of 3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide?
3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 296.74 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 82781557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).