3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile

C10H10N6O3 — CID 135678117

IUPAC3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H10N6O3/c11-3-1-5-15(6-2-4-12)9-8(16(18)19)10(17)14-7-13-9/h7H,1-2,5-6H2,(H,13,14,17)
InChIKeyQOHNWPXYHYEMGR-UHFFFAOYSA-N
MW262.23 g/mol
LogP0.31
Rot. Bonds6

About 3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile

3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile (PubChem CID 135678117) has the molecular formula C10H10N6O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile
PubChem CID135678117
Molecular FormulaC10H10N6O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H10N6O3/c11-3-1-5-15(6-2-4-12)9-8(16(18)19)10(17)14-7-13-9/h7H,1-2,5-6H2,(H,13,14,17)
InChIKeyQOHNWPXYHYEMGR-UHFFFAOYSA-N
XLogP0.31
TPSA139.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile (CID 135678117) is 3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile is N#CCCN(CCC#N)c1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile?
The InChIKey is QOHNWPXYHYEMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3/c11-3-1-5-15(6-2-4-12)9-8(16(18)19)10(17)14-7-13-9/h7H,1-2,5-6H2,(H,13,14,17).
What are the key properties of 3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile?
3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile has a molecular weight of 262.23 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanenitrile is sourced from PubChem (CID 135678117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).