methyl 1-oxido-2H-azepin-1-ium-3-carboxylate

C8H9NO3 — CID 150031715

IUPACmethyl 1-oxido-2H-azepin-1-ium-3-carboxylate
SMILESCOC(=O)C1=CC=CC=[N+]([O-])C1
InChIInChI=1S/C8H9NO3/c1-12-8(10)7-4-2-3-5-9(11)6-7/h2-5H,6H2,1H3
InChIKeyDHKGANMMUUGHBR-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.24
Rot. Bonds1

About methyl 1-oxido-2H-azepin-1-ium-3-carboxylate

methyl 1-oxido-2H-azepin-1-ium-3-carboxylate (PubChem CID 150031715) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl 1-oxido-2H-azepin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxido-2H-azepin-1-ium-3-carboxylate
PubChem CID150031715
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Namemethyl 1-oxido-2H-azepin-1-ium-3-carboxylate
SMILESCOC(=O)C1=CC=CC=[N+]([O-])C1
InChIInChI=1S/C8H9NO3/c1-12-8(10)7-4-2-3-5-9(11)6-7/h2-5H,6H2,1H3
InChIKeyDHKGANMMUUGHBR-UHFFFAOYSA-N
XLogP0.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-oxido-2H-azepin-1-ium-3-carboxylate?
The IUPAC name of methyl 1-oxido-2H-azepin-1-ium-3-carboxylate (CID 150031715) is methyl 1-oxido-2H-azepin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 1-oxido-2H-azepin-1-ium-3-carboxylate?
The canonical SMILES for methyl 1-oxido-2H-azepin-1-ium-3-carboxylate is COC(=O)C1=CC=CC=[N+]([O-])C1.
What is the InChIKey of methyl 1-oxido-2H-azepin-1-ium-3-carboxylate?
The InChIKey is DHKGANMMUUGHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-12-8(10)7-4-2-3-5-9(11)6-7/h2-5H,6H2,1H3.
What are the key properties of methyl 1-oxido-2H-azepin-1-ium-3-carboxylate?
methyl 1-oxido-2H-azepin-1-ium-3-carboxylate has a molecular weight of 167.16 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxido-2H-azepin-1-ium-3-carboxylate is sourced from PubChem (CID 150031715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).