methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate

C11H17NO2 — CID 101266479

IUPACmethyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESC/C=C/C1=CCCCCN1C(=O)OC
InChIInChI=1S/C11H17NO2/c1-3-7-10-8-5-4-6-9-12(10)11(13)14-2/h3,7-8H,4-6,9H2,1-2H3/b7-3+
InChIKeyUWVGOGNKJDJQCR-XVNBXDOJSA-N
MW195.26 g/mol
LogP2.70
Rot. Bonds1

About methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate

methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 101266479) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID101266479
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESC/C=C/C1=CCCCCN1C(=O)OC
InChIInChI=1S/C11H17NO2/c1-3-7-10-8-5-4-6-9-12(10)11(13)14-2/h3,7-8H,4-6,9H2,1-2H3/b7-3+
InChIKeyUWVGOGNKJDJQCR-XVNBXDOJSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (7Z)-8-ethenyl-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate
CID 11042768
Tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11333557
methyl 2-butyl-2H-pyridine-1-carboxylate
CID 12416609
Methyl 7-methyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 134830688
tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 134857429
methyl 6-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382556
Methyl 6,7,8,9-tetrahydro-1H-1-benzazepine-1-carboxylate
CID 90470234
methyl 5,6-bis(ethenyl)-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 144846417
tert-butyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11424907
methyl 2-but-3-enyl-6-methyl-2H-pyridine-1-carboxylate
CID 15093726
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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 101266479) is methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate is C/C=C/C1=CCCCCN1C(=O)OC.
What is the InChIKey of methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is UWVGOGNKJDJQCR-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-7-10-8-5-4-6-9-12(10)11(13)14-2/h3,7-8H,4-6,9H2,1-2H3/b7-3+.
What are the key properties of methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(E)-prop-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 101266479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).