4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one

C15H16INO5 — CID 164984054

IUPAC4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one
SMILESNc1ccc(O)cc1O.O=C1Cc2ccc(O)cc2O1.[2H]CI
InChIInChI=1S/C8H6O3.C6H7NO2.CH3I/c9-6-2-1-5-3-8(10)11-7(5)4-6;7-5-2-1-4(8)3-6(5)9;1-2/h1-2,4,9H,3H2;1-3,8-9H,7H2;1H3/i;;1D
InChIKeyFXBDPENDTCRDGH-PRQZKWGPSA-N
MW418.21 g/mol
LogP2.58
Rot. Bonds

About 4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one

4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one (PubChem CID 164984054) has the molecular formula C15H16INO5 and a molecular weight of 418.21 g/mol. Its IUPAC name is 4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one
PubChem CID164984054
Molecular FormulaC15H16INO5
Molecular Weight418.21 g/mol
Exact Mass418.01
IUPAC Name4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one
SMILESNc1ccc(O)cc1O.O=C1Cc2ccc(O)cc2O1.[2H]CI
InChIInChI=1S/C8H6O3.C6H7NO2.CH3I/c9-6-2-1-5-3-8(10)11-7(5)4-6;7-5-2-1-4(8)3-6(5)9;1-2/h1-2,4,9H,3H2;1-3,8-9H,7H2;1H3/i;;1D
InChIKeyFXBDPENDTCRDGH-PRQZKWGPSA-N
XLogP2.58
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one?
The IUPAC name of 4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one (CID 164984054) is 4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one.
What is the SMILES notation for 4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one?
The canonical SMILES for 4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one is Nc1ccc(O)cc1O.O=C1Cc2ccc(O)cc2O1.[2H]CI.
What is the InChIKey of 4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one?
The InChIKey is FXBDPENDTCRDGH-PRQZKWGPSA-N. The full InChI is InChI=1S/C8H6O3.C6H7NO2.CH3I/c9-6-2-1-5-3-8(10)11-7(5)4-6;7-5-2-1-4(8)3-6(5)9;1-2/h1-2,4,9H,3H2;1-3,8-9H,7H2;1H3/i;;1D.
What are the key properties of 4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one?
4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one has a molecular weight of 418.21 g/mol, XLogP of 2.58, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzene-1,3-diol;deuterio(iodo)methane;6-hydroxy-3H-1-benzofuran-2-one is sourced from PubChem (CID 164984054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).