5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one

C16H12N2O4 — CID 135536711

IUPAC5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
SMILESO=C1Cc2cc3c(cc2C(c2ccc(O)cc2)=NN1)OCO3
InChIInChI=1S/C16H12N2O4/c19-11-3-1-9(2-4-11)16-12-7-14-13(21-8-22-14)5-10(12)6-15(20)17-18-16/h1-5,7,19H,6,8H2,(H,17,20)
InChIKeyUAQQVNXIAZBQNM-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.55
Rot. Bonds1

About 5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one

5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one (PubChem CID 135536711) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
PubChem CID135536711
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one
SMILESO=C1Cc2cc3c(cc2C(c2ccc(O)cc2)=NN1)OCO3
InChIInChI=1S/C16H12N2O4/c19-11-3-1-9(2-4-11)16-12-7-14-13(21-8-22-14)5-10(12)6-15(20)17-18-16/h1-5,7,19H,6,8H2,(H,17,20)
InChIKeyUAQQVNXIAZBQNM-UHFFFAOYSA-N
XLogP1.55
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-hydroxy-2-phenylacetamide
CID 5340310
N'-(1,3-benzodioxol-5-ylmethylene)-3-(4-methoxyphenyl)propanohydrazide
CID 6876987
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-3-(3,4-dihydroxyphenyl)propanehydrazide
CID 9625295
N-[(E)-1-(1,3-Benzodioxol-5-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9629495
N'-[(1E,2E)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-ylidene]-2-hydroxy-2-phenylacetohydrazide
CID 9677901
N'-[(1E)-1-(4-hydroxyphenyl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 135580308
N'-[1-(2-hydroxyphenyl)propylidene]-1,3-benzodioxole-5-carbohydrazide
CID 135817226
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-phenylacetamide
CID 6864753
4-Benzo[1,3]dioxol-5-ylmethyl-2H-phthalazin-1-one
CID 15959112
4-Hydroxyhydrocinnamic acid piperonylidenehydrazide
CID 285495
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-(4-methylphenyl)acetohydrazide
CID 6872402
N'-[(1E,2E)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-ylidene]-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 6883035

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The IUPAC name of 5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one (CID 135536711) is 5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one.
What is the SMILES notation for 5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The canonical SMILES for 5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one is O=C1Cc2cc3c(cc2C(c2ccc(O)cc2)=NN1)OCO3.
What is the InChIKey of 5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
The InChIKey is UAQQVNXIAZBQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-11-3-1-9(2-4-11)16-12-7-14-13(21-8-22-14)5-10(12)6-15(20)17-18-16/h1-5,7,19H,6,8H2,(H,17,20).
What are the key properties of 5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one?
5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one has a molecular weight of 296.28 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-8-one is sourced from PubChem (CID 135536711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).