3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde

C11H7N3O3S — CID 893860

IUPAC3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O3S/c15-7-8-2-3-10(9(6-8)14(16)17)18-11-12-4-1-5-13-11/h1-7H
InChIKeyZCCDTCNRWIVGKG-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.35
Rot. Bonds4

About 3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde

3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde (PubChem CID 893860) has the molecular formula C11H7N3O3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde
PubChem CID893860
Molecular FormulaC11H7N3O3S
Molecular Weight261.26 g/mol
Exact Mass261.02
IUPAC Name3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde
SMILESO=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O3S/c15-7-8-2-3-10(9(6-8)14(16)17)18-11-12-4-1-5-13-11/h1-7H
InChIKeyZCCDTCNRWIVGKG-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'}

Analyze 3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde?
The IUPAC name of 3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde (CID 893860) is 3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde.
What is the SMILES notation for 3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde?
The canonical SMILES for 3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde is O=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde?
The InChIKey is ZCCDTCNRWIVGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3S/c15-7-8-2-3-10(9(6-8)14(16)17)18-11-12-4-1-5-13-11/h1-7H.
What are the key properties of 3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde?
3-nitro-4-pyrimidin-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 3-nitro-4-pyrimidin-2-ylsulfanylbenzaldehyde is sourced from PubChem (CID 893860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).