2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile

C14H20N4O2 — CID 102914019

IUPAC2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC(C)C(CNc1nccc(C#N)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H20N4O2/c1-9(2)12(10(3)4)8-17-14-13(18(19)20)11(7-15)5-6-16-14/h5-6,9-10,12H,8H2,1-4H3,(H,16,17)
InChIKeyBFDFELHDKLYMLT-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.20
Rot. Bonds6

About 2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile

2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 102914019) 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]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID102914019
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC(C)C(CNc1nccc(C#N)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H20N4O2/c1-9(2)12(10(3)4)8-17-14-13(18(19)20)11(7-15)5-6-16-14/h5-6,9-10,12H,8H2,1-4H3,(H,16,17)
InChIKeyBFDFELHDKLYMLT-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

3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108642
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 80711380
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170893
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methylpropyl)acetamide
CID 115697028
2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82812615
2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile
CID 82813746
2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82813436
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 115697003
2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711519
2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 113257425
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
CID 113257427

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile (CID 102914019) is 2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile is CC(C)C(CNc1nccc(C#N)c1[N+](=O)[O-])C(C)C.
What is the InChIKey of 2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is BFDFELHDKLYMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-9(2)12(10(3)4)8-17-14-13(18(19)20)11(7-15)5-6-16-14/h5-6,9-10,12H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile?
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-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]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 102914019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).