2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile

C11H13N3O3 — CID 78997470

IUPAC2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
SMILESCC(CCO)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H13N3O3/c1-8(4-5-15)13-11-3-2-10(14(16)17)6-9(11)7-12/h2-3,6,8,13,15H,4-5H2,1H3
InChIKeyJAJBUMMXAUUHIQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.65
Rot. Bonds5

About 2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile

2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile (PubChem CID 78997470) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
PubChem CID78997470
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
SMILESCC(CCO)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H13N3O3/c1-8(4-5-15)13-11-3-2-10(14(16)17)6-9(11)7-12/h2-3,6,8,13,15H,4-5H2,1H3
InChIKeyJAJBUMMXAUUHIQ-UHFFFAOYSA-N
XLogP1.65
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.65
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-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-nitrobenzonitrile
CID 103696561
2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
CID 133480483
2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 95775364
2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile
CID 133436097
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile
CID 133307142
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid
CID 78596023
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile
CID 97350205

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile (CID 78997470) is 2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile is CC(CCO)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile?
The InChIKey is JAJBUMMXAUUHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-8(4-5-15)13-11-3-2-10(14(16)17)6-9(11)7-12/h2-3,6,8,13,15H,4-5H2,1H3.
What are the key properties of 2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile?
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile has a molecular weight of 235.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile is sourced from PubChem (CID 78997470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).