2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile

C13H17N3O2S — CID 64710342

IUPAC2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile
SMILESCNC(C)(C#N)CC(C)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O2S/c1-10(8-13(2,9-14)15-3)19-12-7-5-4-6-11(12)16(17)18/h4-7,10,15H,8H2,1-3H3
InChIKeyOEXUXBQIUJCWQS-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.97
Rot. Bonds6

About 2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile

2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile (PubChem CID 64710342) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile
PubChem CID64710342
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile
SMILESCNC(C)(C#N)CC(C)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O2S/c1-10(8-13(2,9-14)15-3)19-12-7-5-4-6-11(12)16(17)18/h4-7,10,15H,8H2,1-3H3
InChIKeyOEXUXBQIUJCWQS-UHFFFAOYSA-N
XLogP2.97
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(methylamino)-4-(2-methylphenyl)sulfanylpentanenitrile
CID 64711545
4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 103202171
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992229
3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64612361
1-(butan-2-yldisulfanyl)-2-nitrobenzene
CID 24997136
N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64610742
acetonitrile;1,2-dinitrobenzene
CID 174895848
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanenitrile
CID 64709621
1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene
CID 159336961
(2S)-2-amino-2-(2-nitrophenyl)propanenitrile
CID 130719593

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile (CID 64710342) is 2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile is CNC(C)(C#N)CC(C)Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile?
The InChIKey is OEXUXBQIUJCWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10(8-13(2,9-14)15-3)19-12-7-5-4-6-11(12)16(17)18/h4-7,10,15H,8H2,1-3H3.
What are the key properties of 2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile?
2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile has a molecular weight of 279.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile is sourced from PubChem (CID 64710342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).