phenyl 2-oxo-1,3-diazepane-1-carboxylate

C12H14N2O3 — CID 58856696

IUPACphenyl 2-oxo-1,3-diazepane-1-carboxylate
SMILESO=C1NCCCCN1C(=O)Oc1ccccc1
InChIInChI=1S/C12H14N2O3/c15-11-13-8-4-5-9-14(11)12(16)17-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,15)
InChIKeyCAROPBZKENXOOR-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.99
Rot. Bonds1

About phenyl 2-oxo-1,3-diazepane-1-carboxylate

phenyl 2-oxo-1,3-diazepane-1-carboxylate (PubChem CID 58856696) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is phenyl 2-oxo-1,3-diazepane-1-carboxylate.

Molecular Properties

Compound Namephenyl 2-oxo-1,3-diazepane-1-carboxylate
PubChem CID58856696
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namephenyl 2-oxo-1,3-diazepane-1-carboxylate
SMILESO=C1NCCCCN1C(=O)Oc1ccccc1
InChIInChI=1S/C12H14N2O3/c15-11-13-8-4-5-9-14(11)12(16)17-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,15)
InChIKeyCAROPBZKENXOOR-UHFFFAOYSA-N
XLogP1.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-oxo-1,3-diazepane-1-carboxylate?
The IUPAC name of phenyl 2-oxo-1,3-diazepane-1-carboxylate (CID 58856696) is phenyl 2-oxo-1,3-diazepane-1-carboxylate.
What is the SMILES notation for phenyl 2-oxo-1,3-diazepane-1-carboxylate?
The canonical SMILES for phenyl 2-oxo-1,3-diazepane-1-carboxylate is O=C1NCCCCN1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-oxo-1,3-diazepane-1-carboxylate?
The InChIKey is CAROPBZKENXOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-11-13-8-4-5-9-14(11)12(16)17-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,15).
What are the key properties of phenyl 2-oxo-1,3-diazepane-1-carboxylate?
phenyl 2-oxo-1,3-diazepane-1-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-oxo-1,3-diazepane-1-carboxylate is sourced from PubChem (CID 58856696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).