2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile

C14H20N4O2 — CID 102913997

IUPAC2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC(C)C(CNc1ncc([N+](=O)[O-])cc1C#N)C(C)C
InChIInChI=1S/C14H20N4O2/c1-9(2)13(10(3)4)8-17-14-11(6-15)5-12(7-16-14)18(19)20/h5,7,9-10,13H,8H2,1-4H3,(H,16,17)
InChIKeyWXZLBTFSHSDDNZ-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.20
Rot. Bonds6

About 2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile

2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 102913997) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID102913997
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC(C)C(CNc1ncc([N+](=O)[O-])cc1C#N)C(C)C
InChIInChI=1S/C14H20N4O2/c1-9(2)13(10(3)4)8-17-14-11(6-15)5-12(7-16-14)18(19)20/h5,7,9-10,13H,8H2,1-4H3,(H,16,17)
InChIKeyWXZLBTFSHSDDNZ-UHFFFAOYSA-N
XLogP3.20
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.20
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-(2-aminopropylamino)-5-nitropyridine-3-carbonitrile
CID 63732552
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-(4-hydroxypentylamino)-5-nitropyridine-3-carbonitrile
CID 107269311
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106350790
2-[(5-hydroxy-4-methylpentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103858554
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777
5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708
2-(3-methylsulfinylpropylamino)-5-nitropyridine-3-carbonitrile
CID 115620988
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
2-[(4-hydroxyphenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 115618350
2-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678662

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile (CID 102913997) is 2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile is CC(C)C(CNc1ncc([N+](=O)[O-])cc1C#N)C(C)C.
What is the InChIKey of 2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is WXZLBTFSHSDDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-9(2)13(10(3)4)8-17-14-11(6-15)5-12(7-16-14)18(19)20/h5,7,9-10,13H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile?
2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-propan-2-ylbutyl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 102913997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).