2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile

C12H15N3O3 — CID 79246356

IUPAC2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
SMILESCC(C)[C@@H](CO)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H15N3O3/c1-8(2)12(7-16)14-11-4-3-10(15(17)18)5-9(11)6-13/h3-5,8,12,14,16H,7H2,1-2H3/t12-/m1/s1
InChIKeyQDQUBSVFWGHCAN-GFCCVEGCSA-N
MW249.27 g/mol
LogP1.90
Rot. Bonds5

About 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile

2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile (PubChem CID 79246356) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
PubChem CID79246356
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
SMILESCC(C)[C@@H](CO)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H15N3O3/c1-8(2)12(7-16)14-11-4-3-10(15(17)18)5-9(11)6-13/h3-5,8,12,14,16H,7H2,1-2H3/t12-/m1/s1
InChIKeyQDQUBSVFWGHCAN-GFCCVEGCSA-N
XLogP1.90
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
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-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-nitrobenzonitrile
CID 103696561
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 95775364
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
CID 133480483
3-(2-amino-4-nitroanilino)-4-methylpentan-1-ol
CID 106348145
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
CID 43432184
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile (CID 79246356) is 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile is CC(C)[C@@H](CO)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile?
The InChIKey is QDQUBSVFWGHCAN-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8(2)12(7-16)14-11-4-3-10(15(17)18)5-9(11)6-13/h3-5,8,12,14,16H,7H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile?
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile has a molecular weight of 249.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 79246356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).