1-benzazepin-2-one;dihydrate

C10H11NO3 — CID 142141227

IUPAC1-benzazepin-2-one;dihydrate
SMILESO.O.O=c1cccc2ccccc2n1
InChIInChI=1S/C10H7NO.2H2O/c12-10-7-3-5-8-4-1-2-6-9(8)11-10;;/h1-7H;2*1H2
InChIKeyINHREOICJVEPGN-UHFFFAOYSA-N
MW193.20 g/mol
LogP-0.05
Rot. Bonds

About 1-benzazepin-2-one;dihydrate

1-benzazepin-2-one;dihydrate (PubChem CID 142141227) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 1-benzazepin-2-one;dihydrate.

Molecular Properties

Compound Name1-benzazepin-2-one;dihydrate
PubChem CID142141227
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name1-benzazepin-2-one;dihydrate
SMILESO.O.O=c1cccc2ccccc2n1
InChIInChI=1S/C10H7NO.2H2O/c12-10-7-3-5-8-4-1-2-6-9(8)11-10;;/h1-7H;2*1H2
InChIKeyINHREOICJVEPGN-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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Frequently Asked Questions

What is the IUPAC name of 1-benzazepin-2-one;dihydrate?
The IUPAC name of 1-benzazepin-2-one;dihydrate (CID 142141227) is 1-benzazepin-2-one;dihydrate.
What is the SMILES notation for 1-benzazepin-2-one;dihydrate?
The canonical SMILES for 1-benzazepin-2-one;dihydrate is O.O.O=c1cccc2ccccc2n1.
What is the InChIKey of 1-benzazepin-2-one;dihydrate?
The InChIKey is INHREOICJVEPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO.2H2O/c12-10-7-3-5-8-4-1-2-6-9(8)11-10;;/h1-7H;2*1H2.
What are the key properties of 1-benzazepin-2-one;dihydrate?
1-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 1-benzazepin-2-one;dihydrate is sourced from PubChem (CID 142141227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).