2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid

C13H19NO3 — CID 91435010

IUPAC2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid
SMILESO=C(O)CC1C=CC=CC1CN1CCOCC1
InChIInChI=1S/C13H19NO3/c15-13(16)9-11-3-1-2-4-12(11)10-14-5-7-17-8-6-14/h1-4,11-12H,5-10H2,(H,15,16)
InChIKeyVSRLMBODWSHFOK-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.15
Rot. Bonds4

About 2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid

2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid (PubChem CID 91435010) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid
PubChem CID91435010
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid
SMILESO=C(O)CC1C=CC=CC1CN1CCOCC1
InChIInChI=1S/C13H19NO3/c15-13(16)9-11-3-1-2-4-12(11)10-14-5-7-17-8-6-14/h1-4,11-12H,5-10H2,(H,15,16)
InChIKeyVSRLMBODWSHFOK-UHFFFAOYSA-N
XLogP1.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid?
The IUPAC name of 2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid (CID 91435010) is 2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid?
The canonical SMILES for 2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid is O=C(O)CC1C=CC=CC1CN1CCOCC1.
What is the InChIKey of 2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid?
The InChIKey is VSRLMBODWSHFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-13(16)9-11-3-1-2-4-12(11)10-14-5-7-17-8-6-14/h1-4,11-12H,5-10H2,(H,15,16).
What are the key properties of 2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid?
2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid has a molecular weight of 237.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(morpholin-4-ylmethyl)cyclohexa-2,4-dien-1-yl]acetic acid is sourced from PubChem (CID 91435010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).