2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile

C13H15N3O3 — CID 23515039

IUPAC2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile
SMILESCNc1c([N+](=O)[O-])ccc(C(C)(C)C(C)=O)c1C#N
InChIInChI=1S/C13H15N3O3/c1-8(17)13(2,3)10-5-6-11(16(18)19)12(15-4)9(10)7-14/h5-6,15H,1-4H3
InChIKeyGCCJNYZVLITINX-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.37
Rot. Bonds4

About 2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile

2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile (PubChem CID 23515039) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile
PubChem CID23515039
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile
SMILESCNc1c([N+](=O)[O-])ccc(C(C)(C)C(C)=O)c1C#N
InChIInChI=1S/C13H15N3O3/c1-8(17)13(2,3)10-5-6-11(16(18)19)12(15-4)9(10)7-14/h5-6,15H,1-4H3
InChIKeyGCCJNYZVLITINX-UHFFFAOYSA-N
XLogP2.37
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
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

2-acetyl-3-nitro-6-(trifluoromethyl)benzonitrile
CID 170996042
6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile
CID 59218653
6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile
CID 59218668
2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
2-bromo-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171000294
6-nitro-2-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 170996403
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
2-(5-cyano-2-nitroanilino)-2-methylpropanamide
CID 104713533
2-(3-cyano-4-nitroanilino)-2-methylpropanamide
CID 115500213
methyl 2-cyano-6-formyl-3-nitrobenzoate
CID 134647429

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile?
The IUPAC name of 2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile (CID 23515039) is 2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile.
What is the SMILES notation for 2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile?
The canonical SMILES for 2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile is CNc1c([N+](=O)[O-])ccc(C(C)(C)C(C)=O)c1C#N.
What is the InChIKey of 2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile?
The InChIKey is GCCJNYZVLITINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(17)13(2,3)10-5-6-11(16(18)19)12(15-4)9(10)7-14/h5-6,15H,1-4H3.
What are the key properties of 2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile?
2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile is sourced from PubChem (CID 23515039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).