2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile

C10H12N4O3 — CID 3290930

IUPAC2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile
SMILESCCC(CO)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H12N4O3/c1-2-8(6-15)13-10-7(4-11)3-9(5-12-10)14(16)17/h3,5,8,15H,2,6H2,1H3,(H,12,13)
InChIKeyGFAZDRVQQRQWDF-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.04
Rot. Bonds5

About 2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile

2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile (PubChem CID 3290930) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile
PubChem CID3290930
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile
SMILESCCC(CO)Nc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H12N4O3/c1-2-8(6-15)13-10-7(4-11)3-9(5-12-10)14(16)17/h3,5,8,15H,2,6H2,1H3,(H,12,13)
InChIKeyGFAZDRVQQRQWDF-UHFFFAOYSA-N
XLogP1.04
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.04
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile (CID 3290930) is 2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile is CCC(CO)Nc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile?
The InChIKey is GFAZDRVQQRQWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-2-8(6-15)13-10-7(4-11)3-9(5-12-10)14(16)17/h3,5,8,15H,2,6H2,1H3,(H,12,13).
What are the key properties of 2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile?
2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile has a molecular weight of 236.23 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutan-2-ylamino)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 3290930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).