5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one

C11H12N2O — CID 118248204

IUPAC5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one
SMILESO=C1CN=C(c2ccccc2)CCN1
InChIInChI=1S/C11H12N2O/c14-11-8-13-10(6-7-12-11)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14)
InChIKeyCHQIJTBQDGYWCF-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.00
Rot. Bonds1

About 5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one

5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one (PubChem CID 118248204) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one.

Molecular Properties

Compound Name5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one
PubChem CID118248204
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one
SMILESO=C1CN=C(c2ccccc2)CCN1
InChIInChI=1S/C11H12N2O/c14-11-8-13-10(6-7-12-11)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14)
InChIKeyCHQIJTBQDGYWCF-UHFFFAOYSA-N
XLogP1.00
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one?
The IUPAC name of 5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one (CID 118248204) is 5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one.
What is the SMILES notation for 5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one?
The canonical SMILES for 5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one is O=C1CN=C(c2ccccc2)CCN1.
What is the InChIKey of 5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one?
The InChIKey is CHQIJTBQDGYWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c14-11-8-13-10(6-7-12-11)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,14).
What are the key properties of 5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one?
5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one has a molecular weight of 188.23 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1,3,6,7-tetrahydro-1,4-diazepin-2-one is sourced from PubChem (CID 118248204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).