methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate

C9H15NO2 — CID 134830688

IUPACmethyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCOC(=O)N1CCCCC=C1C
InChIInChI=1S/C9H15NO2/c1-8-6-4-3-5-7-10(8)9(11)12-2/h6H,3-5,7H2,1-2H3
InChIKeyUBVLFBAYPHVKQC-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.14
Rot. Bonds

About methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate

methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 134830688) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID134830688
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCOC(=O)N1CCCCC=C1C
InChIInChI=1S/C9H15NO2/c1-8-6-4-3-5-7-10(8)9(11)12-2/h6H,3-5,7H2,1-2H3
InChIKeyUBVLFBAYPHVKQC-UHFFFAOYSA-N
XLogP2.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 6-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101149477
Methyl 7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate
CID 21188459
7-Methyl-2,3,4,5-tetrahydroazepine-1-carbaldehyde
CID 148972829
methyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 16655244
methyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 16655250
Methyl 5-methyl-2,3-dihydropyrrole-1-carboxylate
CID 45089937
Methyl 5-ethyl-2,3-dihydro-1H-pyrrole-1-carboxylate
CID 45090204
methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 101266479
methyl 6-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101266480

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 134830688) is methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate is COC(=O)N1CCCCC=C1C.
What is the InChIKey of methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is UBVLFBAYPHVKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8-6-4-3-5-7-10(8)9(11)12-2/h6H,3-5,7H2,1-2H3.
What are the key properties of methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate?
methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 134830688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).