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

C13H12N2O3S — CID 896358

IUPAC3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESCc1cc(C(=O)NCc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3S/c1-9-7-10(4-5-12(9)15(17)18)13(16)14-8-11-3-2-6-19-11/h2-7H,8H2,1H3,(H,14,16)
InChIKeyULVMVRNZTVWNJS-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.89
Rot. Bonds4

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

3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 896358) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID896358
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESCc1cc(C(=O)NCc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3S/c1-9-7-10(4-5-12(9)15(17)18)13(16)14-8-11-3-2-6-19-11/h2-7H,8H2,1H3,(H,14,16)
InChIKeyULVMVRNZTVWNJS-UHFFFAOYSA-N
XLogP2.89
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide (CID 896358) is 3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide is Cc1cc(C(=O)NCc2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is ULVMVRNZTVWNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-9-7-10(4-5-12(9)15(17)18)13(16)14-8-11-3-2-6-19-11/h2-7H,8H2,1H3,(H,14,16).
What are the key properties of 3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide?
3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 276.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 896358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).