3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one

C27H17N3O6 — CID 91668210

IUPAC3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
SMILESO=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H17N3O6/c31-17-9-11-21-24(13-17)36-25-14-18(32)10-12-22(25)27(21)20-7-3-2-6-19(20)26(33)29(27)28-15-16-5-1-4-8-23(16)30(34)35/h1-15,31-32H/b28-15+
InChIKeyOCSTZQNROWLSPZ-RWPZCVJISA-N
MW479.45 g/mol
LogP4.89
Rot. Bonds3

About 3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one

3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 91668210) has the molecular formula C27H17N3O6 and a molecular weight of 479.45 g/mol. Its IUPAC name is 3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID91668210
Molecular FormulaC27H17N3O6
Molecular Weight479.45 g/mol
Exact Mass479.11
IUPAC Name3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
SMILESO=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H17N3O6/c31-17-9-11-21-24(13-17)36-25-14-18(32)10-12-22(25)27(21)20-7-3-2-6-19(20)26(33)29(27)28-15-16-5-1-4-8-23(16)30(34)35/h1-15,31-32H/b28-15+
InChIKeyOCSTZQNROWLSPZ-RWPZCVJISA-N
XLogP4.89
TPSA125.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

3',6'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane
CID 159045436
2-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 172953338
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 154592093
3',6'-dihydroxy-2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 135637383
3',6'-dihydroxy-2-[(E)-1,3-thiazol-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 172929280
3',6'-bis(diethylamino)-2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 139078956
3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177476905
2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 44723599
3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one
CID 155404558
(2E)-6-hydroxy-2-[(2-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 24506556
2-[(E)-[4-(N-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenyl]anilino)phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 177428421
3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177498469

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one (CID 91668210) is 3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one is O=C1c2ccccc2C2(c3ccc(O)cc3Oc3cc(O)ccc32)N1/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is OCSTZQNROWLSPZ-RWPZCVJISA-N. The full InChI is InChI=1S/C27H17N3O6/c31-17-9-11-21-24(13-17)36-25-14-18(32)10-12-22(25)27(21)20-7-3-2-6-19(20)26(33)29(27)28-15-16-5-1-4-8-23(16)30(34)35/h1-15,31-32H/b28-15+.
What are the key properties of 3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 479.45 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 91668210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).