1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone

C10H15NO3 — CID 141094028

IUPAC1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1(N)C=CC(OCCO)=CC1
InChIInChI=1S/C10H15NO3/c1-8(13)10(11)4-2-9(3-5-10)14-7-6-12/h2-4,12H,5-7,11H2,1H3
InChIKeyTUIGTZHGOWFJAB-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.13
Rot. Bonds4

About 1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone

1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 141094028) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone
PubChem CID141094028
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1(N)C=CC(OCCO)=CC1
InChIInChI=1S/C10H15NO3/c1-8(13)10(11)4-2-9(3-5-10)14-7-6-12/h2-4,12H,5-7,11H2,1H3
InChIKeyTUIGTZHGOWFJAB-UHFFFAOYSA-N
XLogP0.13
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone (CID 141094028) is 1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone is CC(=O)C1(N)C=CC(OCCO)=CC1.
What is the InChIKey of 1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is TUIGTZHGOWFJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-8(13)10(11)4-2-9(3-5-10)14-7-6-12/h2-4,12H,5-7,11H2,1H3.
What are the key properties of 1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone?
1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 197.23 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 141094028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).