3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione

C12H11NO3 — CID 91309983

IUPAC3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCC(Nc1cc(=O)c1=O)c1cccc(O)c1
InChIInChI=1S/C12H11NO3/c1-7(8-3-2-4-9(14)5-8)13-10-6-11(15)12(10)16/h2-7,13-14H,1H3
InChIKeySVNCPKZPRVWRNO-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.16
Rot. Bonds3

About 3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione

3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 91309983) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID91309983
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCC(Nc1cc(=O)c1=O)c1cccc(O)c1
InChIInChI=1S/C12H11NO3/c1-7(8-3-2-4-9(14)5-8)13-10-6-11(15)12(10)16/h2-7,13-14H,1H3
InChIKeySVNCPKZPRVWRNO-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-4-(3-hydroxyphenyl)-6-methyl-3,4-dihydro-2(1H)-pyrimidinone
CID 2831242
3-[(1S)-1-(Methylamino)ethyl]phenol
CID 11495842
3-[1-(Methylamino)ethyl]phenol
CID 16770714
3-[(Z)-1-(2-fluoroethylamino)prop-1-enyl]phenol
CID 118369923
N-[1-(4-fluoro-3-hydroxyphenyl)ethyl]propanamide
CID 177177323
N-[1-(4-fluoro-3-hydroxyphenyl)ethyl]prop-2-enamide
CID 177177344
3-hydroxy-4-[[(1S)-2-(2-hydroxyphenyl)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 91473250
4-[(2-Hydroxybenzyl)imino]-2hydroxy-2-penten
CID 163409601
(Z)-1,1,1-trifluoro-4-(2-hydroxyphenyl)-4-(propan-2-ylamino)but-3-en-2-one
CID 23237209
2-(3-Fluoro-5-hydroxyphenyl)-4-hydroxypyridine
CID 53229241
3-Amino-4-[1-(2-fluoro-6-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 167853324
3-amino-4-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]cyclobut-3-ene-1,2-dione
CID 167904447

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione (CID 91309983) is 3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione is CC(Nc1cc(=O)c1=O)c1cccc(O)c1.
What is the InChIKey of 3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is SVNCPKZPRVWRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7(8-3-2-4-9(14)5-8)13-10-6-11(15)12(10)16/h2-7,13-14H,1H3.
What are the key properties of 3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione?
3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 217.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 91309983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).