5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde

C11H7N3O3S — CID 63802571

IUPAC5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1cnccn1
InChIInChI=1S/C11H7N3O3S/c15-7-8-5-9(14(16)17)1-2-10(8)18-11-6-12-3-4-13-11/h1-7H
InChIKeyZKWQOKLGJQEDDS-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.35
Rot. Bonds4

About 5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde

5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde (PubChem CID 63802571) has the molecular formula C11H7N3O3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde.

Molecular Properties

Compound Name5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde
PubChem CID63802571
Molecular FormulaC11H7N3O3S
Molecular Weight261.26 g/mol
Exact Mass261.02
IUPAC Name5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1cnccn1
InChIInChI=1S/C11H7N3O3S/c15-7-8-5-9(14(16)17)1-2-10(8)18-11-6-12-3-4-13-11/h1-7H
InChIKeyZKWQOKLGJQEDDS-UHFFFAOYSA-N
XLogP2.35
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
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

5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926348
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
CID 27184535
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde
CID 23102050
5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde
CID 126388983
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
CID 126391265
6-nitroisoquinoline-8-carbaldehyde
CID 118586845
(3-nitro-5-pyrazin-2-ylsulfanylphenyl)hydrazine
CID 80928961
5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile
CID 115501653
2-chloro-5-nitropyridine-3-carbaldehyde
CID 88905670
2-(2-formyl-4-nitrophenyl)sulfanyl-N,N-dimethylacetamide
CID 114234657
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde
CID 137084881

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde?
The IUPAC name of 5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde (CID 63802571) is 5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde.
What is the SMILES notation for 5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde?
The canonical SMILES for 5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1Sc1cnccn1.
What is the InChIKey of 5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde?
The InChIKey is ZKWQOKLGJQEDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3S/c15-7-8-5-9(14(16)17)1-2-10(8)18-11-6-12-3-4-13-11/h1-7H.
What are the key properties of 5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde?
5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde has a molecular weight of 261.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde is sourced from PubChem (CID 63802571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).