5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde

C11H7N3O5S — CID 23582915

IUPAC5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H7N3O5S/c15-6-7-1-4-11(12-7)20-10-3-2-8(13(16)17)5-9(10)14(18)19/h1-6,12H
InChIKeyZYNHONAAGRIGRA-UHFFFAOYSA-N
MW293.26 g/mol
LogP2.79
Rot. Bonds5

About 5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde

5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde (PubChem CID 23582915) has the molecular formula C11H7N3O5S and a molecular weight of 293.26 g/mol. Its IUPAC name is 5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde
PubChem CID23582915
Molecular FormulaC11H7N3O5S
Molecular Weight293.26 g/mol
Exact Mass293.01
IUPAC Name5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C11H7N3O5S/c15-6-7-1-4-11(12-7)20-10-3-2-8(13(16)17)5-9(10)14(18)19/h1-6,12H
InChIKeyZYNHONAAGRIGRA-UHFFFAOYSA-N
XLogP2.79
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 52.79
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

S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356
N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide
CID 71403885
2-(2,4-dinitrophenyl)sulfanyl-4-fluoro-1,3,5-triazine
CID 54412108
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 3910538
1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene
CID 6956233
(2,4-dinitrophenyl) pyrrolidine-1-carbodithioate
CID 9112818
4-(2,4-dinitrophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxamide
CID 15365079

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde (CID 23582915) is 5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH]1.
What is the InChIKey of 5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is ZYNHONAAGRIGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O5S/c15-6-7-1-4-11(12-7)20-10-3-2-8(13(16)17)5-9(10)14(18)19/h1-6,12H.
What are the key properties of 5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde?
5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 293.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 23582915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).