methyl 2-iminocycloheptane-1-carboxylate

C9H15NO2 — CID 57091666

IUPACmethyl 2-iminocycloheptane-1-carboxylate
SMILES[H]/N=C1\CCCCCC1C(=O)OC
InChIInChI=1S/C9H15NO2/c1-12-9(11)7-5-3-2-4-6-8(7)10/h7,10H,2-6H2,1H3/b10-8+
InChIKeyFFBZMNABJWICJQ-CSKARUKUSA-N
MW169.22 g/mol
LogP1.76
Rot. Bonds1

About methyl 2-iminocycloheptane-1-carboxylate

methyl 2-iminocycloheptane-1-carboxylate (PubChem CID 57091666) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 2-iminocycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-iminocycloheptane-1-carboxylate
PubChem CID57091666
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 2-iminocycloheptane-1-carboxylate
SMILES[H]/N=C1\CCCCCC1C(=O)OC
InChIInChI=1S/C9H15NO2/c1-12-9(11)7-5-3-2-4-6-8(7)10/h7,10H,2-6H2,1H3/b10-8+
InChIKeyFFBZMNABJWICJQ-CSKARUKUSA-N
XLogP1.76
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-iminocycloheptane-1-carboxylate?
The IUPAC name of methyl 2-iminocycloheptane-1-carboxylate (CID 57091666) is methyl 2-iminocycloheptane-1-carboxylate.
What is the SMILES notation for methyl 2-iminocycloheptane-1-carboxylate?
The canonical SMILES for methyl 2-iminocycloheptane-1-carboxylate is [H]/N=C1\CCCCCC1C(=O)OC.
What is the InChIKey of methyl 2-iminocycloheptane-1-carboxylate?
The InChIKey is FFBZMNABJWICJQ-CSKARUKUSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-9(11)7-5-3-2-4-6-8(7)10/h7,10H,2-6H2,1H3/b10-8+.
What are the key properties of methyl 2-iminocycloheptane-1-carboxylate?
methyl 2-iminocycloheptane-1-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iminocycloheptane-1-carboxylate is sourced from PubChem (CID 57091666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).