9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C11H10N2O — CID 11389823

IUPAC9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESC#Cc1cccc2c1NCCNC2=O
InChIInChI=1S/C11H10N2O/c1-2-8-4-3-5-9-10(8)12-6-7-13-11(9)14/h1,3-5,12H,6-7H2,(H,13,14)
InChIKeyUXEDRFAVJTXWBY-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.82
Rot. Bonds

About 9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 11389823) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID11389823
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESC#Cc1cccc2c1NCCNC2=O
InChIInChI=1S/C11H10N2O/c1-2-8-4-3-5-9-10(8)12-6-7-13-11(9)14/h1,3-5,12H,6-7H2,(H,13,14)
InChIKeyUXEDRFAVJTXWBY-UHFFFAOYSA-N
XLogP0.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of 9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 11389823) is 9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is C#Cc1cccc2c1NCCNC2=O.
What is the InChIKey of 9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is UXEDRFAVJTXWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-2-8-4-3-5-9-10(8)12-6-7-13-11(9)14/h1,3-5,12H,6-7H2,(H,13,14).
What are the key properties of 9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 186.21 g/mol, XLogP of 0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethynyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 11389823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).