2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine

C5H9N5O4 — CID 175282892

IUPAC2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine
SMILESCC(N=O)(N=C(N)N)C(=O)C[N+](=O)[O-]
InChIInChI=1S/C5H9N5O4/c1-5(9-12,8-4(6)7)3(11)2-10(13)14/h2H2,1H3,(H4,6,7,8)
InChIKeyPKNXLZHKHFYNQB-UHFFFAOYSA-N
MW203.16 g/mol
LogP-1.41
Rot. Bonds5

About 2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine

2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine (PubChem CID 175282892) has the molecular formula C5H9N5O4 and a molecular weight of 203.16 g/mol. Its IUPAC name is 2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine.

Molecular Properties

Compound Name2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine
PubChem CID175282892
Molecular FormulaC5H9N5O4
Molecular Weight203.16 g/mol
Exact Mass203.07
IUPAC Name2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine
SMILESCC(N=O)(N=C(N)N)C(=O)C[N+](=O)[O-]
InChIInChI=1S/C5H9N5O4/c1-5(9-12,8-4(6)7)3(11)2-10(13)14/h2H2,1H3,(H4,6,7,8)
InChIKeyPKNXLZHKHFYNQB-UHFFFAOYSA-N
XLogP-1.41
TPSA154.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine?
The IUPAC name of 2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine (CID 175282892) is 2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine.
What is the SMILES notation for 2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine?
The canonical SMILES for 2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine is CC(N=O)(N=C(N)N)C(=O)C[N+](=O)[O-].
What is the InChIKey of 2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine?
The InChIKey is PKNXLZHKHFYNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5O4/c1-5(9-12,8-4(6)7)3(11)2-10(13)14/h2H2,1H3,(H4,6,7,8).
What are the key properties of 2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine?
2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine has a molecular weight of 203.16 g/mol, XLogP of -1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-2-nitroso-3-oxobutan-2-yl)guanidine is sourced from PubChem (CID 175282892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).