2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile

C8H6N6O3 — CID 135678116

IUPAC2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile
SMILESN#CCN(CC#N)c1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6N6O3/c9-1-3-13(4-2-10)7-6(14(16)17)8(15)12-5-11-7/h5H,3-4H2,(H,11,12,15)
InChIKeyFKMRBWYAWAOZDC-UHFFFAOYSA-N
MW234.17 g/mol
LogP-0.47
Rot. Bonds4

About 2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile

2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile (PubChem CID 135678116) has the molecular formula C8H6N6O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is 2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile
PubChem CID135678116
Molecular FormulaC8H6N6O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile
SMILESN#CCN(CC#N)c1nc[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6N6O3/c9-1-3-13(4-2-10)7-6(14(16)17)8(15)12-5-11-7/h5H,3-4H2,(H,11,12,15)
InChIKeyFKMRBWYAWAOZDC-UHFFFAOYSA-N
XLogP-0.47
TPSA139.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile (CID 135678116) is 2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile is N#CCN(CC#N)c1nc[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile?
The InChIKey is FKMRBWYAWAOZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6O3/c9-1-3-13(4-2-10)7-6(14(16)17)8(15)12-5-11-7/h5H,3-4H2,(H,11,12,15).
What are the key properties of 2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile?
2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile has a molecular weight of 234.17 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetonitrile is sourced from PubChem (CID 135678116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).