3-benzazepin-2-one;dihydrate

C10H11NO3 — CID 172782250

IUPAC3-benzazepin-2-one;dihydrate
SMILESO.O.O=c1cc2ccccc2ccn1
InChIInChI=1S/C10H7NO.2H2O/c12-10-7-9-4-2-1-3-8(9)5-6-11-10;;/h1-7H;2*1H2
InChIKeyOKLGOCQOWMJCQQ-UHFFFAOYSA-N
MW193.20 g/mol
LogP-0.05
Rot. Bonds

About 3-benzazepin-2-one;dihydrate

3-benzazepin-2-one;dihydrate (PubChem CID 172782250) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 3-benzazepin-2-one;dihydrate.

Molecular Properties

Compound Name3-benzazepin-2-one;dihydrate
PubChem CID172782250
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name3-benzazepin-2-one;dihydrate
SMILESO.O.O=c1cc2ccccc2ccn1
InChIInChI=1S/C10H7NO.2H2O/c12-10-7-9-4-2-1-3-8(9)5-6-11-10;;/h1-7H;2*1H2
InChIKeyOKLGOCQOWMJCQQ-UHFFFAOYSA-N
XLogP-0.05
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Benzazepin-2-one
CID 19092219
2H-3-benzazepine-2-on-hydrochloride
CID 129717137
Cyclohepta[c]pyridin-1-one
CID 132279945
6aH-3-benzazocin-4-one
CID 54522036
(1Z,5Z)-6aH-3-benzazocin-4-one
CID 70543314
11-Azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one
CID 88657498
4-Methylazepin-2-one
CID 91345793
(1Z,7Z)-2,5-benzodiazonin-6-one
CID 131964300
2,5-Benzodiazonin-6-one
CID 131964301
(1Z,7E)-2,5-benzodiazonin-6-one
CID 131964302
4-Azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one
CID 140976851
1-Benzazepin-2-one;dihydrate
CID 142141227

Frequently Asked Questions

What is the IUPAC name of 3-benzazepin-2-one;dihydrate?
The IUPAC name of 3-benzazepin-2-one;dihydrate (CID 172782250) is 3-benzazepin-2-one;dihydrate.
What is the SMILES notation for 3-benzazepin-2-one;dihydrate?
The canonical SMILES for 3-benzazepin-2-one;dihydrate is O.O.O=c1cc2ccccc2ccn1.
What is the InChIKey of 3-benzazepin-2-one;dihydrate?
The InChIKey is OKLGOCQOWMJCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO.2H2O/c12-10-7-9-4-2-1-3-8(9)5-6-11-10;;/h1-7H;2*1H2.
What are the key properties of 3-benzazepin-2-one;dihydrate?
3-benzazepin-2-one;dihydrate has a molecular weight of 193.20 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzazepin-2-one;dihydrate is sourced from PubChem (CID 172782250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).