2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile

C10H12N4O3S — CID 115620988

IUPAC2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile
SMILESCS(=O)CCCNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H12N4O3S/c1-18(17)4-2-3-12-10-8(6-11)5-9(7-13-10)14(15)16/h5,7H,2-4H2,1H3,(H,12,13)
InChIKeyKBJVBDUUSFDBAD-UHFFFAOYSA-N
MW268.30 g/mol
LogP1.04
Rot. Bonds6

About 2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile

2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile (PubChem CID 115620988) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile
PubChem CID115620988
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile
SMILESCS(=O)CCCNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H12N4O3S/c1-18(17)4-2-3-12-10-8(6-11)5-9(7-13-10)14(15)16/h5,7H,2-4H2,1H3,(H,12,13)
InChIKeyKBJVBDUUSFDBAD-UHFFFAOYSA-N
XLogP1.04
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chloro-N-(3-methylsulfinylpropyl)-5-nitropyridin-2-amine
CID 113238811
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-(4-hydroxypentylamino)-5-nitropyridine-3-carbonitrile
CID 107269311
2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile
CID 104925608
2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103858554
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
CID 102913997
2-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
2-[(3-cyano-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83203409
3-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-propylpropanamide
CID 61064039
2-[2-(1-methylimidazol-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 62099217
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile (CID 115620988) is 2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile is CS(=O)CCCNc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile?
The InChIKey is KBJVBDUUSFDBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-18(17)4-2-3-12-10-8(6-11)5-9(7-13-10)14(15)16/h5,7H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile?
2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile has a molecular weight of 268.30 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 115620988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).