5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile

C12H15N3O3 — CID 113492322

IUPAC5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
SMILESCC(C)C(O)CNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H15N3O3/c1-8(2)12(16)7-14-10-3-4-11(15(17)18)9(5-10)6-13/h3-5,8,12,14,16H,7H2,1-2H3
InChIKeyWYPLXDCILQEYIC-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.90
Rot. Bonds5

About 5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile

5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile (PubChem CID 113492322) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
PubChem CID113492322
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
SMILESCC(C)C(O)CNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H15N3O3/c1-8(2)12(16)7-14-10-3-4-11(15(17)18)9(5-10)6-13/h3-5,8,12,14,16H,7H2,1-2H3
InChIKeyWYPLXDCILQEYIC-UHFFFAOYSA-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

5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114
5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile
CID 75523727
2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile
CID 75523663
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile (CID 113492322) is 5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile is CC(C)C(O)CNc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile?
The InChIKey is WYPLXDCILQEYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8(2)12(16)7-14-10-3-4-11(15(17)18)9(5-10)6-13/h3-5,8,12,14,16H,7H2,1-2H3.
What are the key properties of 5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile?
5-[(2-hydroxy-3-methylbutyl)amino]-2-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 5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 113492322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).