5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile

C13H7N3O3S — CID 71413054

IUPAC5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile
SMILESN#Cc1cc(C=O)cnc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H7N3O3S/c14-6-10-5-9(8-17)7-15-13(10)20-12-3-1-11(2-4-12)16(18)19/h1-5,7-8H
InChIKeyWCAPCCFLZPEDER-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.83
Rot. Bonds4

About 5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile

5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile (PubChem CID 71413054) has the molecular formula C13H7N3O3S and a molecular weight of 285.28 g/mol. Its IUPAC name is 5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile
PubChem CID71413054
Molecular FormulaC13H7N3O3S
Molecular Weight285.28 g/mol
Exact Mass285.02
IUPAC Name5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile
SMILESN#Cc1cc(C=O)cnc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H7N3O3S/c14-6-10-5-9(8-17)7-15-13(10)20-12-3-1-11(2-4-12)16(18)19/h1-5,7-8H
InChIKeyWCAPCCFLZPEDER-UHFFFAOYSA-N
XLogP2.83
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.83
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

3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
CID 80514161
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80628228
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
CID 61097262
2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 66113166
5-methyl-6-(4-nitrophenoxy)pyridine-3-carbaldehyde
CID 80631386
4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 62477880
2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 115659083
2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-5-nitropyridine-3-carboxamide
CID 133463753
4-chloro-6-(4-nitrophenyl)sulfanyl-5-propylpyrimidine
CID 63730820
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918

Frequently Asked Questions

What is the IUPAC name of 5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile (CID 71413054) is 5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile is N#Cc1cc(C=O)cnc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile?
The InChIKey is WCAPCCFLZPEDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O3S/c14-6-10-5-9(8-17)7-15-13(10)20-12-3-1-11(2-4-12)16(18)19/h1-5,7-8H.
What are the key properties of 5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile?
5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile has a molecular weight of 285.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 71413054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).