2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one

C18H11NO5 — CID 132988261

IUPAC2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one
SMILESO=c1[nH]c2c3cc4c(cc3ccc2c2cc(O)c(O)cc12)OCO4
InChIInChI=1S/C18H11NO5/c20-13-4-11-9-2-1-8-3-15-16(24-7-23-15)6-10(8)17(9)19-18(22)12(11)5-14(13)21/h1-6,20-21H,7H2,(H,19,22)
InChIKeyMVKJGDVWUACEIG-UHFFFAOYSA-N
MW321.29 g/mol
LogP2.97
Rot. Bonds

About 2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one

2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one (PubChem CID 132988261) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one.

Molecular Properties

Compound Name2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one
PubChem CID132988261
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one
SMILESO=c1[nH]c2c3cc4c(cc3ccc2c2cc(O)c(O)cc12)OCO4
InChIInChI=1S/C18H11NO5/c20-13-4-11-9-2-1-8-3-15-16(24-7-23-15)6-10(8)17(9)19-18(22)12(11)5-14(13)21/h1-6,20-21H,7H2,(H,19,22)
InChIKeyMVKJGDVWUACEIG-UHFFFAOYSA-N
XLogP2.97
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-one
CID 101151005
8-hydroxy-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 54726414
[1,3]dioxolo[4,5-g]isochromen-5-one
CID 15120993
5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene
CID 14037817
5,7-dioxa-11,15,20-triazahexacyclo[10.10.0.02,10.04,8.013,17.018,22]docosa-1(22),2,4(8),9,12,17-hexaene-14,16,19,21-tetrone
CID 11494023
CID 167513450
CID 167513450
5-chloro-[1,3]dioxolo[4,5-g]isoquinoline
CID 21192459
3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one
CID 54732078
2-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)acetic acid
CID 82048474
7-[bis(1H-indol-3-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 154709539
18-methoxy-5,7,14-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one
CID 135196704
16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one
CID 135193875

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one?
The IUPAC name of 2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one (CID 132988261) is 2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one.
What is the SMILES notation for 2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one?
The canonical SMILES for 2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one is O=c1[nH]c2c3cc4c(cc3ccc2c2cc(O)c(O)cc12)OCO4.
What is the InChIKey of 2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one?
The InChIKey is MVKJGDVWUACEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5/c20-13-4-11-9-2-1-8-3-15-16(24-7-23-15)6-10(8)17(9)19-18(22)12(11)5-14(13)21/h1-6,20-21H,7H2,(H,19,22).
What are the key properties of 2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one?
2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one has a molecular weight of 321.29 g/mol, XLogP of 2.97, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one is sourced from PubChem (CID 132988261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).