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

C13H11N3O3S — CID 4136814

IUPAC3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
SMILESCc1cc(C(=O)NN=Cc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O3S/c1-9-7-10(4-5-12(9)16(18)19)13(17)15-14-8-11-3-2-6-20-11/h2-8H,1H3,(H,15,17)
InChIKeySDCPIJWIFGXYJR-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.73
Rot. Bonds4

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

3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide (PubChem CID 4136814) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
PubChem CID4136814
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
SMILESCc1cc(C(=O)NN=Cc2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O3S/c1-9-7-10(4-5-12(9)16(18)19)13(17)15-14-8-11-3-2-6-20-11/h2-8H,1H3,(H,15,17)
InChIKeySDCPIJWIFGXYJR-UHFFFAOYSA-N
XLogP2.73
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.73
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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Related Compounds

4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5416771
4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5413555
3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 774214
N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 4122673
2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5394670
N-[(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 155679940
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 135683510
3-[(4-methylbenzoyl)amino]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 46496179
N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 3566459
3-fluoro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 795193
4-(dimethylamino)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 5335033
3-chloro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 691642

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide?
The IUPAC name of 3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide (CID 4136814) is 3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide is Cc1cc(C(=O)NN=Cc2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide?
The InChIKey is SDCPIJWIFGXYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-9-7-10(4-5-12(9)16(18)19)13(17)15-14-8-11-3-2-6-20-11/h2-8H,1H3,(H,15,17).
What are the key properties of 3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide?
3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide has a molecular weight of 289.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide is sourced from PubChem (CID 4136814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).