(4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide

C5H5N5O4 — CID 3595586

IUPAC(4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide
SMILESN#CNC1=NC(O)C([N+](=O)[O-])C(=O)N1
InChIInChI=1S/C5H5N5O4/c6-1-7-5-8-3(11)2(10(13)14)4(12)9-5/h2-3,11H,(H2,7,8,9,12)
InChIKeyONQAMDHDFAZKEB-UHFFFAOYSA-N
MW199.13 g/mol
LogP-2.49
Rot. Bonds1

About (4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide

(4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide (PubChem CID 3595586) has the molecular formula C5H5N5O4 and a molecular weight of 199.13 g/mol. Its IUPAC name is (4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide.

Molecular Properties

Compound Name(4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide
PubChem CID3595586
Molecular FormulaC5H5N5O4
Molecular Weight199.13 g/mol
Exact Mass199.03
IUPAC Name(4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide
SMILESN#CNC1=NC(O)C([N+](=O)[O-])C(=O)N1
InChIInChI=1S/C5H5N5O4/c6-1-7-5-8-3(11)2(10(13)14)4(12)9-5/h2-3,11H,(H2,7,8,9,12)
InChIKeyONQAMDHDFAZKEB-UHFFFAOYSA-N
XLogP-2.49
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 5-2.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 (4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide?
The IUPAC name of (4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide (CID 3595586) is (4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide.
What is the SMILES notation for (4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide?
The canonical SMILES for (4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide is N#CNC1=NC(O)C([N+](=O)[O-])C(=O)N1.
What is the InChIKey of (4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide?
The InChIKey is ONQAMDHDFAZKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O4/c6-1-7-5-8-3(11)2(10(13)14)4(12)9-5/h2-3,11H,(H2,7,8,9,12).
What are the key properties of (4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide?
(4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide has a molecular weight of 199.13 g/mol, XLogP of -2.49, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-nitro-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)cyanamide is sourced from PubChem (CID 3595586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).