2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile

C11H15N5O2 — CID 82812615

IUPAC2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC(C)C(CN)Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O2/c1-7(2)9(6-13)15-11-10(16(17)18)8(5-12)3-4-14-11/h3-4,7,9H,6,13H2,1-2H3,(H,14,15)
InChIKeyBXSDKFBWMYIEIB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.26
Rot. Bonds5

About 2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile

2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 82812615) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID82812615
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC(C)C(CN)Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O2/c1-7(2)9(6-13)15-11-10(16(17)18)8(5-12)3-4-14-11/h3-4,7,9H,6,13H2,1-2H3,(H,14,15)
InChIKeyBXSDKFBWMYIEIB-UHFFFAOYSA-N
XLogP1.26
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82814100
2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82813436
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 116650598
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile
CID 82794892
2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 75426709
2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 82813994
2-[[(2R)-1-(3-methoxyphenyl)propan-2-yl]amino]-3-nitropyridine-4-carbonitrile
CID 97226167
2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile
CID 82813746
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170893
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile (CID 82812615) is 2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile is CC(C)C(CN)Nc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is BXSDKFBWMYIEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-7(2)9(6-13)15-11-10(16(17)18)8(5-12)3-4-14-11/h3-4,7,9H,6,13H2,1-2H3,(H,14,15).
What are the key properties of 2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile?
2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 249.27 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82812615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).