4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde

C11H10N2O5S — CID 78910814

IUPAC4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NC2C=CS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O5S/c14-6-8-1-2-10(11(5-8)13(15)16)12-9-3-4-19(17,18)7-9/h1-6,9,12H,7H2
InChIKeyQWNZIAFDWPMLBQ-UHFFFAOYSA-N
MW282.28 g/mol
LogP1.13
Rot. Bonds4

About 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde

4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde (PubChem CID 78910814) has the molecular formula C11H10N2O5S and a molecular weight of 282.28 g/mol. Its IUPAC name is 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde
PubChem CID78910814
Molecular FormulaC11H10N2O5S
Molecular Weight282.28 g/mol
Exact Mass282.03
IUPAC Name4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NC2C=CS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O5S/c14-6-8-1-2-10(11(5-8)13(15)16)12-9-3-4-19(17,18)7-9/h1-6,9,12H,7H2
InChIKeyQWNZIAFDWPMLBQ-UHFFFAOYSA-N
XLogP1.13
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(3R)-N-(4-fluoro-2-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 25468652
(3S)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114084
(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114085
4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 83103936
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749415
4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde
CID 113485606
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde
CID 83109058
3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde
CID 83105604
3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
CID 78911630
4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 83095490

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde (CID 78910814) is 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde is O=Cc1ccc(NC2C=CS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde?
The InChIKey is QWNZIAFDWPMLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5S/c14-6-8-1-2-10(11(5-8)13(15)16)12-9-3-4-19(17,18)7-9/h1-6,9,12H,7H2.
What are the key properties of 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde?
4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde has a molecular weight of 282.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 78910814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).