2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile

C10H13N5O2 — CID 82814100

IUPAC2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile
SMILESCCC(CN)Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O2/c1-2-8(6-12)14-10-9(15(16)17)7(5-11)3-4-13-10/h3-4,8H,2,6,12H2,1H3,(H,13,14)
InChIKeyMWFNGUXCARYVPS-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.01
Rot. Bonds5

About 2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile

2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile (PubChem CID 82814100) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile
PubChem CID82814100
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile
SMILESCCC(CN)Nc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O2/c1-2-8(6-12)14-10-9(15(16)17)7(5-11)3-4-13-10/h3-4,8H,2,6,12H2,1H3,(H,13,14)
InChIKeyMWFNGUXCARYVPS-UHFFFAOYSA-N
XLogP1.01
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.01
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-amino-3-methylbutan-2-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82812615
2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82813436
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3-nitropyridine-4-carbonitrile
CID 82794892
2-[1-(4-aminophenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 116650598
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
N-hex-5-yn-3-yl-4-methyl-3-nitropyridin-2-amine
CID 113243931
2-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 75426709
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170893
2-[(2,5-dimethylpyrrol-1-yl)amino]-3-nitropyridine-4-carbonitrile
CID 82814093
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methylpropanamide
CID 82813128
2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 113257425
2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 82813994

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile (CID 82814100) is 2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile is CCC(CN)Nc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile?
The InChIKey is MWFNGUXCARYVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-2-8(6-12)14-10-9(15(16)17)7(5-11)3-4-13-10/h3-4,8H,2,6,12H2,1H3,(H,13,14).
What are the key properties of 2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile?
2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile has a molecular weight of 235.25 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutan-2-ylamino)-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82814100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).