2H-1,2,3-benzoxadiazocine

C9H8N2O — CID 22356007

IUPAC2H-1,2,3-benzoxadiazocine
SMILESc1ccc2o[nH]ncccc2c1
InChIInChI=1S/C9H8N2O/c1-2-6-9-8(4-1)5-3-7-10-11-12-9/h1-7,11H/b5-3-,10-7-
InChIKeyMWLXUTKFPIRZJK-TYWVWOHTSA-N
MW160.18 g/mol
LogP2.28
Rot. Bonds

About 2H-1,2,3-benzoxadiazocine

2H-1,2,3-benzoxadiazocine (PubChem CID 22356007) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 2H-1,2,3-benzoxadiazocine.

Molecular Properties

Compound Name2H-1,2,3-benzoxadiazocine
PubChem CID22356007
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name2H-1,2,3-benzoxadiazocine
SMILESc1ccc2o[nH]ncccc2c1
InChIInChI=1S/C9H8N2O/c1-2-6-9-8(4-1)5-3-7-10-11-12-9/h1-7,11H/b5-3-,10-7-
InChIKeyMWLXUTKFPIRZJK-TYWVWOHTSA-N
XLogP2.28
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzoxazocine
CID 21887731
Benzoxazonine
CID 70629016
Benzoxadiazonine
CID 129764090
Methylbenzoxadiazocine
CID 129815321
Methanobenzoxadiazocine
CID 129815352
Phenylbenz oxadiazocine
CID 129815463
Benzoxazocine hydrochloride
CID 177694157
2H-1,2,3-benzoxadiazocin-4-amine
CID 54356907
2-Oxa-3,4,5,6,7-pentazabicyclo[20.4.0]hexacosa-1(26),6,8,10,12,14,16,18,20,22,24-undecaene-4-carbonitrile
CID 66686850
2-Oxa-3,4,5,6,7-pentazabicyclo[21.4.0]heptacosa-1(27),5,7,9,11,13,15,17,19,21,23,25-dodecaene-4-carbonitrile
CID 66687390
2-Oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid
CID 66750541
2-Oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxamide
CID 66750666

Frequently Asked Questions

What is the IUPAC name of 2H-1,2,3-benzoxadiazocine?
The IUPAC name of 2H-1,2,3-benzoxadiazocine (CID 22356007) is 2H-1,2,3-benzoxadiazocine.
What is the SMILES notation for 2H-1,2,3-benzoxadiazocine?
The canonical SMILES for 2H-1,2,3-benzoxadiazocine is c1ccc2o[nH]ncccc2c1.
What is the InChIKey of 2H-1,2,3-benzoxadiazocine?
The InChIKey is MWLXUTKFPIRZJK-TYWVWOHTSA-N. The full InChI is InChI=1S/C9H8N2O/c1-2-6-9-8(4-1)5-3-7-10-11-12-9/h1-7,11H/b5-3-,10-7-.
What are the key properties of 2H-1,2,3-benzoxadiazocine?
2H-1,2,3-benzoxadiazocine has a molecular weight of 160.18 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,2,3-benzoxadiazocine is sourced from PubChem (CID 22356007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).