5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde

C12H8N2O3S — CID 2737089

IUPAC5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1ccccn1
InChIInChI=1S/C12H8N2O3S/c15-8-9-7-10(14(16)17)4-5-11(9)18-12-3-1-2-6-13-12/h1-8H
InChIKeyDYCDKUHKWVDHJU-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.95
Rot. Bonds4

About 5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde

5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde (PubChem CID 2737089) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is 5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde.

Molecular Properties

Compound Name5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde
PubChem CID2737089
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Name5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1ccccn1
InChIInChI=1S/C12H8N2O3S/c15-8-9-7-10(14(16)17)4-5-11(9)18-12-3-1-2-6-13-12/h1-8H
InChIKeyDYCDKUHKWVDHJU-UHFFFAOYSA-N
XLogP2.95
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde?
The IUPAC name of 5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde (CID 2737089) is 5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde.
What is the SMILES notation for 5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde?
The canonical SMILES for 5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1Sc1ccccn1.
What is the InChIKey of 5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde?
The InChIKey is DYCDKUHKWVDHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c15-8-9-7-10(14(16)17)4-5-11(9)18-12-3-1-2-6-13-12/h1-8H.
What are the key properties of 5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde?
5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde has a molecular weight of 260.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-pyridin-2-ylsulfanylbenzaldehyde is sourced from PubChem (CID 2737089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).