11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

C9H7BN2O2 — CID 155724236

IUPAC11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
SMILESOB1C=Cc2c(cnc3[nH]ccc23)O1
InChIInChI=1S/C9H7BN2O2/c13-10-3-1-6-7-2-4-11-9(7)12-5-8(6)14-10/h1-5,13H,(H,11,12)
InChIKeyKHJSVUKZZWTCQH-UHFFFAOYSA-N
MW185.98 g/mol
LogP0.99
Rot. Bonds

About 11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (PubChem CID 155724236) has the molecular formula C9H7BN2O2 and a molecular weight of 185.98 g/mol. Its IUPAC name is 11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.

Molecular Properties

Compound Name11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
PubChem CID155724236
Molecular FormulaC9H7BN2O2
Molecular Weight185.98 g/mol
Exact Mass186.06
IUPAC Name11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
SMILESOB1C=Cc2c(cnc3[nH]ccc23)O1
InChIInChI=1S/C9H7BN2O2/c13-10-3-1-6-7-2-4-11-9(7)12-5-8(6)14-10/h1-5,13H,(H,11,12)
InChIKeyKHJSVUKZZWTCQH-UHFFFAOYSA-N
XLogP0.99
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.98
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide
CID 159389097
11-hydroxy-13-(oxan-3-yl)-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
CID 155724205
4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile
CID 158722129
4,5-diiodo-1H-pyrrolo[2,3-b]pyridine
CID 129093662
(4S)-N-ethyl-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide
CID 155724150
1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one
CID 155724202
2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide
CID 163739287
4-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 126970622
5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713660
7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736352
N-(2,2-difluoropropyl)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidine-1-carboxamide
CID 157352144
N,5-dimethyl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 170200023

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The IUPAC name of 11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (CID 155724236) is 11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.
What is the SMILES notation for 11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The canonical SMILES for 11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is OB1C=Cc2c(cnc3[nH]ccc23)O1.
What is the InChIKey of 11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
The InChIKey is KHJSVUKZZWTCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BN2O2/c13-10-3-1-6-7-2-4-11-9(7)12-5-8(6)14-10/h1-5,13H,(H,11,12).
What are the key properties of 11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?
11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene has a molecular weight of 185.98 g/mol, XLogP of 0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is sourced from PubChem (CID 155724236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).