2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid

C13H17NO2 — CID 155327053

IUPAC2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid
SMILESC/C=N/CCC1=CCC=CC(CC(=O)O)=C1
InChIInChI=1S/C13H17NO2/c1-2-14-8-7-11-5-3-4-6-12(9-11)10-13(15)16/h2,4-6,9H,3,7-8,10H2,1H3,(H,15,16)/b14-2+
InChIKeyUDBBKQNWKWQZMX-JLZUIIAYSA-N
MW219.28 g/mol
LogP2.75
Rot. Bonds5

About 2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid

2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid (PubChem CID 155327053) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid
PubChem CID155327053
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid
SMILESC/C=N/CCC1=CCC=CC(CC(=O)O)=C1
InChIInChI=1S/C13H17NO2/c1-2-14-8-7-11-5-3-4-6-12(9-11)10-13(15)16/h2,4-6,9H,3,7-8,10H2,1H3,(H,15,16)/b14-2+
InChIKeyUDBBKQNWKWQZMX-JLZUIIAYSA-N
XLogP2.75
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid (CID 155327053) is 2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid is C/C=N/CCC1=CCC=CC(CC(=O)O)=C1.
What is the InChIKey of 2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid?
The InChIKey is UDBBKQNWKWQZMX-JLZUIIAYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-14-8-7-11-5-3-4-6-12(9-11)10-13(15)16/h2,4-6,9H,3,7-8,10H2,1H3,(H,15,16)/b14-2+.
What are the key properties of 2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid?
2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid has a molecular weight of 219.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid is sourced from PubChem (CID 155327053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).