[[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium

C12H11N6O5+ — CID 4053554

IUPAC[[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium
SMILESNC(=N[NH+]=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N[N+](=O)[O-]
InChIInChI=1S/C12H10N6O5/c13-12(16-18(21)22)15-14-7-10-5-6-11(23-10)8-1-3-9(4-2-8)17(19)20/h1-7H,(H3,13,15,16)/p+1
InChIKeyUSTUZACYWHRDNL-UHFFFAOYSA-O
MW319.26 g/mol
LogP-0.63
Rot. Bonds5

About [[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium

[[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium (PubChem CID 4053554) has the molecular formula C12H11N6O5+ and a molecular weight of 319.26 g/mol. Its IUPAC name is [[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium.

Molecular Properties

Compound Name[[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium
PubChem CID4053554
Molecular FormulaC12H11N6O5+
Molecular Weight319.26 g/mol
Exact Mass319.08
IUPAC Name[[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium
SMILESNC(=N[NH+]=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N[N+](=O)[O-]
InChIInChI=1S/C12H10N6O5/c13-12(16-18(21)22)15-14-7-10-5-6-11(23-10)8-1-3-9(4-2-8)17(19)20/h1-7H,(H3,13,15,16)/p+1
InChIKeyUSTUZACYWHRDNL-UHFFFAOYSA-O
XLogP-0.63
TPSA163.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
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': '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 [[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium?
The IUPAC name of [[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium (CID 4053554) is [[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium.
What is the SMILES notation for [[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium?
The canonical SMILES for [[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium is NC(=N[NH+]=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N[N+](=O)[O-].
What is the InChIKey of [[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium?
The InChIKey is USTUZACYWHRDNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10N6O5/c13-12(16-18(21)22)15-14-7-10-5-6-11(23-10)8-1-3-9(4-2-8)17(19)20/h1-7H,(H3,13,15,16)/p+1.
What are the key properties of [[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium?
[[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium has a molecular weight of 319.26 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(nitramido)methylidene]amino]-[[5-(4-nitrophenyl)furan-2-yl]methylidene]azanium is sourced from PubChem (CID 4053554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).