5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile

C12H11N3O2 — CID 115500353

IUPAC5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile
SMILESC#CC(C)(C)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H11N3O2/c1-4-12(2,3)14-10-5-6-11(15(16)17)9(7-10)8-13/h1,5-7,14H,2-3H3
InChIKeyXOWDCEFVQSCRFW-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.29
Rot. Bonds3

About 5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile

5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile (PubChem CID 115500353) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile
PubChem CID115500353
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile
SMILESC#CC(C)(C)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H11N3O2/c1-4-12(2,3)14-10-5-6-11(15(16)17)9(7-10)8-13/h1,5-7,14H,2-3H3
InChIKeyXOWDCEFVQSCRFW-UHFFFAOYSA-N
XLogP2.29
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-(3-cyano-4-nitroanilino)-2-methylpropanamide
CID 115500213
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 115500583
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
CID 107865834
4-(2-methylbut-3-yn-2-ylamino)-3,5-dinitrobenzonitrile
CID 12801570
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
CID 115499955
5-(2-cyanoanilino)-2-nitrobenzonitrile
CID 115500867
N-methyl-3-(2-methylbut-3-yn-2-ylamino)-4-nitrobenzamide
CID 82988873
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile?
The IUPAC name of 5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile (CID 115500353) is 5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile is C#CC(C)(C)Nc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile?
The InChIKey is XOWDCEFVQSCRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-4-12(2,3)14-10-5-6-11(15(16)17)9(7-10)8-13/h1,5-7,14H,2-3H3.
What are the key properties of 5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile?
5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile has a molecular weight of 229.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 115500353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).