sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate

C14H9N4NaO5 — CID 70682397

IUPACsodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate
SMILES[3H]/C(=N\N1CC([O-])=NC1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.[Na+]
InChIInChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1/b15-7+;/i7T;
InChIKeyKSRLIXGNPXAZHD-SMYAJFCJSA-M
MW338.25 g/mol
LogP-1.61
Rot. Bonds4

About sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate

sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate (PubChem CID 70682397) has the molecular formula C14H9N4NaO5 and a molecular weight of 338.25 g/mol. Its IUPAC name is sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate.

Molecular Properties

Compound Namesodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate
PubChem CID70682397
Molecular FormulaC14H9N4NaO5
Molecular Weight338.25 g/mol
Exact Mass338.06
IUPAC Namesodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate
SMILES[3H]/C(=N\N1CC([O-])=NC1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.[Na+]
InChIInChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1/b15-7+;/i7T;
InChIKeyKSRLIXGNPXAZHD-SMYAJFCJSA-M
XLogP-1.61
TPSA124.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate?
The IUPAC name of sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate (CID 70682397) is sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate.
What is the SMILES notation for sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate?
The canonical SMILES for sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate is [3H]/C(=N\N1CC([O-])=NC1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.[Na+].
What is the InChIKey of sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate?
The InChIKey is KSRLIXGNPXAZHD-SMYAJFCJSA-M. The full InChI is InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1/b15-7+;/i7T;.
What are the key properties of sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate?
sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate has a molecular weight of 338.25 g/mol, XLogP of -1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(E)-[[5-(4-nitrophenyl)furan-2-yl]-tritiomethylidene]amino]-2-oxo-4H-imidazol-5-olate is sourced from PubChem (CID 70682397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).