5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile

C12H15N3O4 — CID 107865834

IUPAC5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
SMILESCCC(CO)(CO)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H15N3O4/c1-2-12(7-16,8-17)14-10-3-4-11(15(18)19)9(5-10)6-13/h3-5,14,16-17H,2,7-8H2,1H3
InChIKeyABQGUSAVSBJGPP-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.01
Rot. Bonds6

About 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile

5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile (PubChem CID 107865834) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
PubChem CID107865834
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
SMILESCCC(CO)(CO)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H15N3O4/c1-2-12(7-16,8-17)14-10-3-4-11(15(18)19)9(5-10)6-13/h3-5,14,16-17H,2,7-8H2,1H3
InChIKeyABQGUSAVSBJGPP-UHFFFAOYSA-N
XLogP1.01
TPSA119.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.01
H-Bond Donors ≤ 53
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-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
CID 115499955
2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865829
2-(3-cyano-4-nitroanilino)-2-methylpropanamide
CID 115500213
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile
CID 115500353
5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile
CID 75523727
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 115500583
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 107866246
5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
CID 104844166
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865827

Frequently Asked Questions

What is the IUPAC name of 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile (CID 107865834) is 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile is CCC(CO)(CO)Nc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile?
The InChIKey is ABQGUSAVSBJGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-12(7-16,8-17)14-10-3-4-11(15(18)19)9(5-10)6-13/h3-5,14,16-17H,2,7-8H2,1H3.
What are the key properties of 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile?
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile has a molecular weight of 265.27 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile is sourced from PubChem (CID 107865834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).