5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile

C11H14N4O2 — CID 113324223

IUPAC5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
SMILESCC(C)(N)CNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C11H14N4O2/c1-11(2,13)7-14-9-3-4-10(15(16)17)8(5-9)6-12/h3-5,14H,7,13H2,1-2H3
InChIKeyWRKFAVZUNXGSPC-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.62
Rot. Bonds4

About 5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile

5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile (PubChem CID 113324223) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
PubChem CID113324223
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
SMILESCC(C)(N)CNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C11H14N4O2/c1-11(2,13)7-14-9-3-4-10(15(16)17)8(5-9)6-12/h3-5,14H,7,13H2,1-2H3
InChIKeyWRKFAVZUNXGSPC-UHFFFAOYSA-N
XLogP1.62
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.62
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-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile
CID 75523727
5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile
CID 115500353
5-[[(E)-4-aminobut-2-enyl]amino]-2-nitrobenzonitrile
CID 113414915
5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
CID 103354149
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
2-(3-cyano-4-nitroanilino)-2-methylpropanamide
CID 115500213
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 115500583
2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
CID 115303800
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile (CID 113324223) is 5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile is CC(C)(N)CNc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile?
The InChIKey is WRKFAVZUNXGSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-11(2,13)7-14-9-3-4-10(15(16)17)8(5-9)6-12/h3-5,14H,7,13H2,1-2H3.
What are the key properties of 5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile?
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile has a molecular weight of 234.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 113324223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).