1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one

C13H14N2O — CID 107990256

IUPAC1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCNCc2ccccc21
InChIInChI=1S/C13H14N2O/c1-2-5-13(16)15-9-8-14-10-11-6-3-4-7-12(11)15/h3-4,6-7,14H,8-10H2,1H3
InChIKeyINGPCRWJUCJVNF-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.15
Rot. Bonds

About 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one

1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one (PubChem CID 107990256) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
PubChem CID107990256
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCNCc2ccccc21
InChIInChI=1S/C13H14N2O/c1-2-5-13(16)15-9-8-14-10-11-6-3-4-7-12(11)15/h3-4,6-7,14H,8-10H2,1H3
InChIKeyINGPCRWJUCJVNF-UHFFFAOYSA-N
XLogP1.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
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 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one?
The IUPAC name of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one (CID 107990256) is 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one?
The canonical SMILES for 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one is CC#CC(=O)N1CCNCc2ccccc21.
What is the InChIKey of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one?
The InChIKey is INGPCRWJUCJVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-5-13(16)15-9-8-14-10-11-6-3-4-7-12(11)15/h3-4,6-7,14H,8-10H2,1H3.
What are the key properties of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one?
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one has a molecular weight of 214.27 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 107990256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).