2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile

C12H15N3O3S — CID 95775364

IUPAC2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
SMILESCSC[C@@H](CCO)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H15N3O3S/c1-19-8-10(4-5-16)14-12-3-2-11(15(17)18)6-9(12)7-13/h2-3,6,10,14,16H,4-5,8H2,1H3/t10-/m1/s1
InChIKeyUVAQRHSSPPMONR-SNVBAGLBSA-N
MW281.34 g/mol
LogP1.99
Rot. Bonds7

About 2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile

2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile (PubChem CID 95775364) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
PubChem CID95775364
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
SMILESCSC[C@@H](CCO)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H15N3O3S/c1-19-8-10(4-5-16)14-12-3-2-11(15(17)18)6-9(12)7-13/h2-3,6,10,14,16H,4-5,8H2,1H3/t10-/m1/s1
InChIKeyUVAQRHSSPPMONR-SNVBAGLBSA-N
XLogP1.99
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
2-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-nitrobenzonitrile
CID 103696561
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid
CID 78596023
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
3-(2-fluoro-4-nitroanilino)pentan-1-ol
CID 113240569
3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
CID 106157577
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 113240568
2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
CID 133480483
(3R)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775345

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile (CID 95775364) is 2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile is CSC[C@@H](CCO)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile?
The InChIKey is UVAQRHSSPPMONR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-19-8-10(4-5-16)14-12-3-2-11(15(17)18)6-9(12)7-13/h2-3,6,10,14,16H,4-5,8H2,1H3/t10-/m1/s1.
What are the key properties of 2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile?
2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile has a molecular weight of 281.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 95775364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).