6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid

C13H19NO2 — CID 142974775

IUPAC6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid
SMILESC=CC1=C(/C=C\C)CCC(C(=O)O)N(C)C1
InChIInChI=1S/C13H19NO2/c1-4-6-11-7-8-12(13(15)16)14(3)9-10(11)5-2/h4-6,12H,2,7-9H2,1,3H3,(H,15,16)/b6-4-
InChIKeyCTUCIGKRWCCNEJ-XQRVVYSFSA-N
MW221.30 g/mol
LogP2.22
Rot. Bonds3

About 6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid

6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid (PubChem CID 142974775) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid.

Molecular Properties

Compound Name6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid
PubChem CID142974775
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid
SMILESC=CC1=C(/C=C\C)CCC(C(=O)O)N(C)C1
InChIInChI=1S/C13H19NO2/c1-4-6-11-7-8-12(13(15)16)14(3)9-10(11)5-2/h4-6,12H,2,7-9H2,1,3H3,(H,15,16)/b6-4-
InChIKeyCTUCIGKRWCCNEJ-XQRVVYSFSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid?
The IUPAC name of 6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid (CID 142974775) is 6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid.
What is the SMILES notation for 6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid?
The canonical SMILES for 6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid is C=CC1=C(/C=C\C)CCC(C(=O)O)N(C)C1.
What is the InChIKey of 6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid?
The InChIKey is CTUCIGKRWCCNEJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-6-11-7-8-12(13(15)16)14(3)9-10(11)5-2/h4-6,12H,2,7-9H2,1,3H3,(H,15,16)/b6-4-.
What are the key properties of 6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid?
6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid has a molecular weight of 221.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3,4,7-tetrahydroazepine-2-carboxylic acid is sourced from PubChem (CID 142974775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).