methyl 2-oxo-1,3-dihydroazepine-5-carboxylate

C8H9NO3 — CID 14983558

IUPACmethyl 2-oxo-1,3-dihydroazepine-5-carboxylate
SMILESCOC(=O)C1=CCC(=O)NC=C1
InChIInChI=1S/C8H9NO3/c1-12-8(11)6-2-3-7(10)9-5-4-6/h2,4-5H,3H2,1H3,(H,9,10)
InChIKeyMEEGPXILKZFABA-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.12
Rot. Bonds1

About methyl 2-oxo-1,3-dihydroazepine-5-carboxylate

methyl 2-oxo-1,3-dihydroazepine-5-carboxylate (PubChem CID 14983558) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl 2-oxo-1,3-dihydroazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1,3-dihydroazepine-5-carboxylate
PubChem CID14983558
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Namemethyl 2-oxo-1,3-dihydroazepine-5-carboxylate
SMILESCOC(=O)C1=CCC(=O)NC=C1
InChIInChI=1S/C8H9NO3/c1-12-8(11)6-2-3-7(10)9-5-4-6/h2,4-5H,3H2,1H3,(H,9,10)
InChIKeyMEEGPXILKZFABA-UHFFFAOYSA-N
XLogP0.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 139946039
methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
CID 143390279
methyl 2H-pyran-4-carboxylate;hydrochloride
CID 172806562
methyl 2-chloro-1H-pyridazine-4-carboxylate
CID 137404720
dimethyl 6-(hydroxymethyl)cyclohepta-1,3,6-triene-1,3-dicarboxylate
CID 143654839
methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate
CID 175058863
1,3-dihydroazepin-2-one;hydrochloride
CID 172798997
methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143408271
methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate
CID 124640141
4-acetyl-1,3-dihydroazepin-2-one
CID 13253304
methyl 1,4-dihydropyrimidine-6-carboxylate
CID 141087185
methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate
CID 91354029

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1,3-dihydroazepine-5-carboxylate?
The IUPAC name of methyl 2-oxo-1,3-dihydroazepine-5-carboxylate (CID 14983558) is methyl 2-oxo-1,3-dihydroazepine-5-carboxylate.
What is the SMILES notation for methyl 2-oxo-1,3-dihydroazepine-5-carboxylate?
The canonical SMILES for methyl 2-oxo-1,3-dihydroazepine-5-carboxylate is COC(=O)C1=CCC(=O)NC=C1.
What is the InChIKey of methyl 2-oxo-1,3-dihydroazepine-5-carboxylate?
The InChIKey is MEEGPXILKZFABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-12-8(11)6-2-3-7(10)9-5-4-6/h2,4-5H,3H2,1H3,(H,9,10).
What are the key properties of methyl 2-oxo-1,3-dihydroazepine-5-carboxylate?
methyl 2-oxo-1,3-dihydroazepine-5-carboxylate has a molecular weight of 167.16 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1,3-dihydroazepine-5-carboxylate is sourced from PubChem (CID 14983558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).