N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide

C11H9N5O4S — CID 78986443

IUPACN'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(Sc2nccc(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N5O4S/c12-10(15-18)6-1-2-8(7(5-6)16(19)20)21-11-13-4-3-9(17)14-11/h1-5,18H,(H2,12,15)(H,13,14,17)
InChIKeySHGVMZDVZSXMEV-UHFFFAOYSA-N
MW307.29 g/mol
LogP0.92
Rot. Bonds4

About N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide

N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide (PubChem CID 78986443) has the molecular formula C11H9N5O4S and a molecular weight of 307.29 g/mol. Its IUPAC name is N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
PubChem CID78986443
Molecular FormulaC11H9N5O4S
Molecular Weight307.29 g/mol
Exact Mass307.04
IUPAC NameN'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(Sc2nccc(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N5O4S/c12-10(15-18)6-1-2-8(7(5-6)16(19)20)21-11-13-4-3-9(17)14-11/h1-5,18H,(H2,12,15)(H,13,14,17)
InChIKeySHGVMZDVZSXMEV-UHFFFAOYSA-N
XLogP0.92
TPSA147.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide (CID 78986443) is N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide is NC(=NO)c1ccc(Sc2nccc(=O)[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is SHGVMZDVZSXMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O4S/c12-10(15-18)6-1-2-8(7(5-6)16(19)20)21-11-13-4-3-9(17)14-11/h1-5,18H,(H2,12,15)(H,13,14,17).
What are the key properties of N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide?
N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 307.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-nitro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 78986443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).