phenyl 1,4-diazepine-1-carboxylate

C12H10N2O2 — CID 159075032

IUPACphenyl 1,4-diazepine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1C=CC=NC=C1
InChIInChI=1S/C12H10N2O2/c15-12(14-9-4-7-13-8-10-14)16-11-5-2-1-3-6-11/h1-10H
InChIKeyKADGVFVZVOZKJT-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.56
Rot. Bonds1

About phenyl 1,4-diazepine-1-carboxylate

phenyl 1,4-diazepine-1-carboxylate (PubChem CID 159075032) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is phenyl 1,4-diazepine-1-carboxylate.

Molecular Properties

Compound Namephenyl 1,4-diazepine-1-carboxylate
PubChem CID159075032
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Namephenyl 1,4-diazepine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1C=CC=NC=C1
InChIInChI=1S/C12H10N2O2/c15-12(14-9-4-7-13-8-10-14)16-11-5-2-1-3-6-11/h1-10H
InChIKeyKADGVFVZVOZKJT-UHFFFAOYSA-N
XLogP2.56
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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phenyl 3-formyl-4-methyl-4H-pyridine-1-carboxylate
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phenyl 4-ethyl-3-fluoro-4H-pyridine-1-carboxylate
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CID 162013592
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Frequently Asked Questions

What is the IUPAC name of phenyl 1,4-diazepine-1-carboxylate?
The IUPAC name of phenyl 1,4-diazepine-1-carboxylate (CID 159075032) is phenyl 1,4-diazepine-1-carboxylate.
What is the SMILES notation for phenyl 1,4-diazepine-1-carboxylate?
The canonical SMILES for phenyl 1,4-diazepine-1-carboxylate is O=C(Oc1ccccc1)N1C=CC=NC=C1.
What is the InChIKey of phenyl 1,4-diazepine-1-carboxylate?
The InChIKey is KADGVFVZVOZKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c15-12(14-9-4-7-13-8-10-14)16-11-5-2-1-3-6-11/h1-10H.
What are the key properties of phenyl 1,4-diazepine-1-carboxylate?
phenyl 1,4-diazepine-1-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,4-diazepine-1-carboxylate is sourced from PubChem (CID 159075032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).