1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone

C10H10N2O — CID 88832954

IUPAC1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone
SMILESO=C=C1CCc2ccccc2NN1
InChIInChI=1S/C10H10N2O/c13-7-9-6-5-8-3-1-2-4-10(8)12-11-9/h1-4,11-12H,5-6H2
InChIKeyXCLXFHNSDXTRPG-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.26
Rot. Bonds

About 1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone

1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone (PubChem CID 88832954) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone.

Molecular Properties

Compound Name1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone
PubChem CID88832954
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone
SMILESO=C=C1CCc2ccccc2NN1
InChIInChI=1S/C10H10N2O/c13-7-9-6-5-8-3-1-2-4-10(8)12-11-9/h1-4,11-12H,5-6H2
InChIKeyXCLXFHNSDXTRPG-UHFFFAOYSA-N
XLogP1.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydro-1H-quinolin-2-one;ethane
CID 90913605
3,4-dihydro-1H-quinoline-2-thione
CID 3037435
1,2-dihydroindazol-3-ylidenemethanone
CID 87550381
2,3-dihydro-1H-indazole
CID 18184083
11-N,28-N-dibenzyl-10,12,27,29-tetrazapentacyclo[28.4.0.04,9.013,18.021,26]tetratriaconta-1(34),4,6,8,13,15,17,21,23,25,30,32-dodecaene-11,28-diimine
CID 136732292
6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine
CID 23876509
3,4-dihydro-2H-isoquinolin-1-ylidenemethanone
CID 176518994
2,3-dihydro-1H-indole;hydrobromide
CID 18680303
3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate
CID 176520579
(1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone
CID 176535141
1,3-dihydroindol-2-ylidenemethanethione
CID 87370555
2,4-dihydro-1H-quinolin-2-ylium
CID 88674389

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone?
The IUPAC name of 1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone (CID 88832954) is 1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone.
What is the SMILES notation for 1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone?
The canonical SMILES for 1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone is O=C=C1CCc2ccccc2NN1.
What is the InChIKey of 1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone?
The InChIKey is XCLXFHNSDXTRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c13-7-9-6-5-8-3-1-2-4-10(8)12-11-9/h1-4,11-12H,5-6H2.
What are the key properties of 1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone?
1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone has a molecular weight of 174.20 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrahydro-1,2-benzodiazepin-3-ylidenemethanone is sourced from PubChem (CID 88832954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).