1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine

C12H10N6O5 — CID 5339183

IUPAC1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine
SMILESN/C(=N\N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N[N+](=O)[O-]
InChIInChI=1S/C12H10N6O5/c13-12(16-18(21)22)15-14-7-10-4-5-11(23-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H3,13,15,16)/b14-7-
InChIKeyRODAAYVFYDKHGT-AUWJEWJLSA-N
MW318.25 g/mol
LogP1.28
Rot. Bonds5

About 1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine

1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine (PubChem CID 5339183) has the molecular formula C12H10N6O5 and a molecular weight of 318.25 g/mol. Its IUPAC name is 1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine
PubChem CID5339183
Molecular FormulaC12H10N6O5
Molecular Weight318.25 g/mol
Exact Mass318.07
IUPAC Name1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine
SMILESN/C(=N\N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N[N+](=O)[O-]
InChIInChI=1S/C12H10N6O5/c13-12(16-18(21)22)15-14-7-10-4-5-11(23-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H3,13,15,16)/b14-7-
InChIKeyRODAAYVFYDKHGT-AUWJEWJLSA-N
XLogP1.28
TPSA162.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
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': 'N-nitroso', '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 1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine?
The IUPAC name of 1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine (CID 5339183) is 1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine.
What is the SMILES notation for 1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine?
The canonical SMILES for 1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine is N/C(=N\N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine?
The InChIKey is RODAAYVFYDKHGT-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H10N6O5/c13-12(16-18(21)22)15-14-7-10-4-5-11(23-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H3,13,15,16)/b14-7-.
What are the key properties of 1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine?
1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine has a molecular weight of 318.25 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]guanidine is sourced from PubChem (CID 5339183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).