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

C12H10N2O3S — CID 897652

IUPAC3-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(NCc1cccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O3S/c15-12(13-8-11-5-2-6-18-11)9-3-1-4-10(7-9)14(16)17/h1-7H,8H2,(H,13,15)
InChIKeyGCRAWVOZADBMQF-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.59
Rot. Bonds4

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

3-nitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 897652) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-nitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID897652
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name3-nitro-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(NCc1cccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O3S/c15-12(13-8-11-5-2-6-18-11)9-3-1-4-10(7-9)14(16)17/h1-7H,8H2,(H,13,15)
InChIKeyGCRAWVOZADBMQF-UHFFFAOYSA-N
XLogP2.59
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.59
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-nitro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-nitro-N-(thiophen-2-ylmethyl)benzamide (CID 897652) is 3-nitro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-nitro-N-(thiophen-2-ylmethyl)benzamide is O=C(NCc1cccs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is GCRAWVOZADBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-12(13-8-11-5-2-6-18-11)9-3-1-4-10(7-9)14(16)17/h1-7H,8H2,(H,13,15).
What are the key properties of 3-nitro-N-(thiophen-2-ylmethyl)benzamide?
3-nitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 262.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 897652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).