ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one

C12H17NO — CID 91147283

IUPACethane;1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC.O=C1CCCc2ccccc2N1
InChIInChI=1S/C10H11NO.C2H6/c12-10-7-3-5-8-4-1-2-6-9(8)11-10;1-2/h1-2,4,6H,3,5,7H2,(H,11,12);1-2H3
InChIKeyKQQLNEHXWCHADA-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.99
Rot. Bonds

About ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one

ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 91147283) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Nameethane;1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID91147283
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Nameethane;1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC.O=C1CCCc2ccccc2N1
InChIInChI=1S/C10H11NO.C2H6/c12-10-7-3-5-8-4-1-2-6-9(8)11-10;1-2/h1-2,4,6H,3,5,7H2,(H,11,12);1-2H3
InChIKeyKQQLNEHXWCHADA-UHFFFAOYSA-N
XLogP2.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methane;1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 143703020
3,4-dihydro-1H-quinolin-2-one;ethane
CID 90913605
ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine
CID 142101611
1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid
CID 66714584
1,3-dihydroindol-2-one;ethane
CID 54350510
3,4-dihydro-1H-quinolin-2-one;methanesulfonic acid
CID 21248382
5-methyl-1,3,4,6-tetrahydro-1,5-benzodiazocin-2-one
CID 89129772
1,3-dihydroindol-2-one;trihydrochloride
CID 66960013
8-(4-methylphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 57076404
7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43165333
methanamine;2,4,5,6-tetrahydro-1H-2-benzazocin-3-one
CID 143489606
7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086259

Frequently Asked Questions

What is the IUPAC name of ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 91147283) is ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one is CC.O=C1CCCc2ccccc2N1.
What is the InChIKey of ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is KQQLNEHXWCHADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C2H6/c12-10-7-3-5-8-4-1-2-6-9(8)11-10;1-2/h1-2,4,6H,3,5,7H2,(H,11,12);1-2H3.
What are the key properties of ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one?
ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 191.27 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 91147283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).