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

C13H11N4O3- — CID 1380303

IUPAC4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate
SMILESO=C(NN=C1CCc2nonc2C1)c1ccc([O-])cc1
InChIInChI=1S/C13H12N4O3/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)/p-1
InChIKeyGXIIKEGZDYCDES-UHFFFAOYSA-M
MW271.26 g/mol
LogP0.42
Rot. Bonds2

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

4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate (PubChem CID 1380303) has the molecular formula C13H11N4O3- and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate.

Molecular Properties

Compound Name4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate
PubChem CID1380303
Molecular FormulaC13H11N4O3-
Molecular Weight271.26 g/mol
Exact Mass271.08
IUPAC Name4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate
SMILESO=C(NN=C1CCc2nonc2C1)c1ccc([O-])cc1
InChIInChI=1S/C13H12N4O3/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)/p-1
InChIKeyGXIIKEGZDYCDES-UHFFFAOYSA-M
XLogP0.42
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 ≤ 50.42
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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Related Compounds

sodium N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide
CID 126465848
4-hydroxy-N-[(Z)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide
CID 135599146
N-(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)-4-hydroxybenzamide
CID 1380304
N-[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide
CID 5717872
N-[(Z)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]-4-hydroxybenzamide
CID 6810217
[[4-[(4-Hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate
CID 6820576
[(E)-[(4Z)-4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate
CID 17388749
sodium 4-[[(E)-6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino]carbamoyl]phenolate
CID 23664074
[(Z)-[(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-6,7-dihydro-2,1,3-benzoxadiazol-5-ylidene]amino] acetate
CID 40522807
4-hydroxy-N-[(E)-[(5E)-5-hydroxyimino-6,7-dihydro-2,1,3-benzoxadiazol-4-ylidene]amino]benzamide
CID 135577447
4-{[2-(6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-ylidene)hydrazino]carbonyl}benzenolate
CID 171980441
N-[(Z)-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino]-4-hydroxybenzamide
CID 171980442

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate?
The IUPAC name of 4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate (CID 1380303) is 4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate.
What is the SMILES notation for 4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate?
The canonical SMILES for 4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate is O=C(NN=C1CCc2nonc2C1)c1ccc([O-])cc1.
What is the InChIKey of 4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate?
The InChIKey is GXIIKEGZDYCDES-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N4O3/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)/p-1.
What are the key properties of 4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate?
4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate has a molecular weight of 271.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dihydro-4H-2,1,3-benzoxadiazol-5-ylideneamino)carbamoyl]phenolate is sourced from PubChem (CID 1380303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).