ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

C14H20N2O2 — CID 91042710

IUPACethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESCC.CC(=O)CC1NCc2ccccc2NC1=O
InChIInChI=1S/C12H14N2O2.C2H6/c1-8(15)6-11-12(16)14-10-5-3-2-4-9(10)7-13-11;1-2/h2-5,11,13H,6-7H2,1H3,(H,14,16);1-2H3
InChIKeyWTTTWPJNGUHJEZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.10
Rot. Bonds2

About ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one

ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (PubChem CID 91042710) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Nameethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
PubChem CID91042710
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
SMILESCC.CC(=O)CC1NCc2ccccc2NC1=O
InChIInChI=1S/C12H14N2O2.C2H6/c1-8(15)6-11-12(16)14-10-5-3-2-4-9(10)7-13-11;1-2/h2-5,11,13H,6-7H2,1H3,(H,14,16);1-2H3
InChIKeyWTTTWPJNGUHJEZ-UHFFFAOYSA-N
XLogP2.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-oxopropyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 11171721
ethane;4-methyl-3-(2-oxopropyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 91068353
3-(2-oxopropyl)-3,4-dihydro-1H-quinolin-2-one
CID 145472008
N-[(2-fluorophenyl)methyl]-2-(2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-3-yl)acetamide
CID 23089912
3-[(2S)-butan-2-yl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
CID 175488759
(3-benzyl-2-oxo-1,3,4,5-tetrahydro-1,4-benzodiazepin-7-yl) 2,2-dimethylpropanoate
CID 142666171
propan-2-yl 2-(3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl)acetate
CID 67593045
3-(3-bromopropanoyl)-3,4-dihydro-1H-quinolin-2-one
CID 150552206
3-(2-oxobutyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 71363678
(3S)-3-ethyl-3,4-dihydro-1H-quinolin-2-one
CID 70087119
acetic acid;1,3-dihydroindol-2-one
CID 158067424
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The IUPAC name of ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one (CID 91042710) is ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The canonical SMILES for ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is CC.CC(=O)CC1NCc2ccccc2NC1=O.
What is the InChIKey of ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
The InChIKey is WTTTWPJNGUHJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.C2H6/c1-8(15)6-11-12(16)14-10-5-3-2-4-9(10)7-13-11;1-2/h2-5,11,13H,6-7H2,1H3,(H,14,16);1-2H3.
What are the key properties of ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one?
ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one has a molecular weight of 248.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-oxopropyl)-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 91042710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).