sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate

C13H11N4NaO3 — CID 23664074

IUPACsodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate
SMILESO=C(N/N=C1\CCc2nonc2C1)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C13H12N4O3.Na/c18-10-4-1-8(2-5-10)13(19)15-14-9-3-6-11-12(7-9)17-20-16-11;/h1-2,4-5,18H,3,6-7H2,(H,15,19);/q;+1/p-1/b14-9+;
InChIKeyLLIGMBCJIKGSEL-KYIGKLDSSA-M
MW294.25 g/mol
LogP-2.58
Rot. Bonds2

About sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate

sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate (PubChem CID 23664074) has the molecular formula C13H11N4NaO3 and a molecular weight of 294.25 g/mol. Its IUPAC name is sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate.

Molecular Properties

Compound Namesodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate
PubChem CID23664074
Molecular FormulaC13H11N4NaO3
Molecular Weight294.25 g/mol
Exact Mass294.07
IUPAC Namesodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate
SMILESO=C(N/N=C1\CCc2nonc2C1)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C13H12N4O3.Na/c18-10-4-1-8(2-5-10)13(19)15-14-9-3-6-11-12(7-9)17-20-16-11;/h1-2,4-5,18H,3,6-7H2,(H,15,19);/q;+1/p-1/b14-9+;
InChIKeyLLIGMBCJIKGSEL-KYIGKLDSSA-M
XLogP-2.58
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate?
The IUPAC name of sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate (CID 23664074) is sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate.
What is the SMILES notation for sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate?
The canonical SMILES for sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate is O=C(N/N=C1\CCc2nonc2C1)c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate?
The InChIKey is LLIGMBCJIKGSEL-KYIGKLDSSA-M. The full InChI is InChI=1S/C13H12N4O3.Na/c18-10-4-1-8(2-5-10)13(19)15-14-9-3-6-11-12(7-9)17-20-16-11;/h1-2,4-5,18H,3,6-7H2,(H,15,19);/q;+1/p-1/b14-9+;.
What are the key properties of sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate?
sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate has a molecular weight of 294.25 g/mol, XLogP of -2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate is sourced from PubChem (CID 23664074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).