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

C13H11N4O3- — CID 171980441

IUPAC4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate
SMILESO=C(N/N=C1/CCCc2nonc21)c1ccc([O-])cc1
InChIInChI=1S/C13H12N4O3/c18-9-6-4-8(5-7-9)13(19)15-14-10-2-1-3-11-12(10)17-20-16-11/h4-7,18H,1-3H2,(H,15,19)/p-1/b14-10-
InChIKeyVGSBUVPABCEDLS-UVTDQMKNSA-M
MW271.26 g/mol
LogP0.61
Rot. Bonds2

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

4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate (PubChem CID 171980441) has the molecular formula C13H11N4O3- and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate.

Molecular Properties

Compound Name4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate
PubChem CID171980441
Molecular FormulaC13H11N4O3-
Molecular Weight271.26 g/mol
Exact Mass271.08
IUPAC Name4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate
SMILESO=C(N/N=C1/CCCc2nonc21)c1ccc([O-])cc1
InChIInChI=1S/C13H12N4O3/c18-9-6-4-8(5-7-9)13(19)15-14-10-2-1-3-11-12(10)17-20-16-11/h4-7,18H,1-3H2,(H,15,19)/p-1/b14-10-
InChIKeyVGSBUVPABCEDLS-UVTDQMKNSA-M
XLogP0.61
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 50.61
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 4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate?
The IUPAC name of 4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate (CID 171980441) is 4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate.
What is the SMILES notation for 4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate?
The canonical SMILES for 4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate is O=C(N/N=C1/CCCc2nonc21)c1ccc([O-])cc1.
What is the InChIKey of 4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate?
The InChIKey is VGSBUVPABCEDLS-UVTDQMKNSA-M. The full InChI is InChI=1S/C13H12N4O3/c18-9-6-4-8(5-7-9)13(19)15-14-10-2-1-3-11-12(10)17-20-16-11/h4-7,18H,1-3H2,(H,15,19)/p-1/b14-10-.
What are the key properties of 4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate?
4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate has a molecular weight of 271.26 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]carbamoyl]phenolate is sourced from PubChem (CID 171980441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).