4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide

C12H9N3O3S — CID 623812

IUPAC4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESNC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C12H9N3O3S/c13-12(16)8-1-3-9(4-2-8)14-7-10-5-6-11(19-10)15(17)18/h1-7H,(H2,13,16)/b14-7+
InChIKeyKJQCJIXHMGBMJO-VGOFMYFVSA-N
MW275.29 g/mol
LogP2.51
Rot. Bonds4

About 4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide

4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 623812) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID623812
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESNC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C12H9N3O3S/c13-12(16)8-1-3-9(4-2-8)14-7-10-5-6-11(19-10)15(17)18/h1-7H,(H2,13,16)/b14-7+
InChIKeyKJQCJIXHMGBMJO-VGOFMYFVSA-N
XLogP2.51
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 623812) is 4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide is NC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is KJQCJIXHMGBMJO-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H9N3O3S/c13-12(16)8-1-3-9(4-2-8)14-7-10-5-6-11(19-10)15(17)18/h1-7H,(H2,13,16)/b14-7+.
What are the key properties of 4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide?
4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 275.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 623812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).