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

C12H9N3O3S — CID 774214

IUPAC3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1cccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O3S/c16-12(14-13-8-11-5-2-6-19-11)9-3-1-4-10(7-9)15(17)18/h1-8H,(H,14,16)
InChIKeyNTYMGAJMFKSBGW-UHFFFAOYSA-N
MW275.29 g/mol
LogP2.42
Rot. Bonds4

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

3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide (PubChem CID 774214) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide.

Molecular Properties

Compound Name3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
PubChem CID774214
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
SMILESO=C(NN=Cc1cccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O3S/c16-12(14-13-8-11-5-2-6-19-11)9-3-1-4-10(7-9)15(17)18/h1-8H,(H,14,16)
InChIKeyNTYMGAJMFKSBGW-UHFFFAOYSA-N
XLogP2.42
TPSA84.60 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 ≤ 52.42
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

2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 871807
4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5416771
3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 4136814
3-chloro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 691642
3-fluoro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 795193
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
3-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135425021
3-[(3-nitrobenzoyl)amino]-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 171136003
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5394670
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136712211
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide?
The IUPAC name of 3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide (CID 774214) is 3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide.
What is the SMILES notation for 3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide?
The canonical SMILES for 3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide is O=C(NN=Cc1cccs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide?
The InChIKey is NTYMGAJMFKSBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c16-12(14-13-8-11-5-2-6-19-11)9-3-1-4-10(7-9)15(17)18/h1-8H,(H,14,16).
What are the key properties of 3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide?
3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide has a molecular weight of 275.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide is sourced from PubChem (CID 774214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).