acetic acid;4H-isoquinoline-1,3-dione

C11H11NO4 — CID 67841209

IUPACacetic acid;4H-isoquinoline-1,3-dione
SMILESCC(=O)O.O=C1Cc2ccccc2C(=O)N1
InChIInChI=1S/C9H7NO2.C2H4O2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8;1-2(3)4/h1-4H,5H2,(H,10,11,12);1H3,(H,3,4)
InChIKeyMHYCWVQXHOFOIZ-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.59
Rot. Bonds

About acetic acid;4H-isoquinoline-1,3-dione

acetic acid;4H-isoquinoline-1,3-dione (PubChem CID 67841209) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is acetic acid;4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Nameacetic acid;4H-isoquinoline-1,3-dione
PubChem CID67841209
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameacetic acid;4H-isoquinoline-1,3-dione
SMILESCC(=O)O.O=C1Cc2ccccc2C(=O)N1
InChIInChI=1S/C9H7NO2.C2H4O2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8;1-2(3)4/h1-4H,5H2,(H,10,11,12);1H3,(H,3,4)
InChIKeyMHYCWVQXHOFOIZ-UHFFFAOYSA-N
XLogP0.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isoquinoline-1,3,4-trione
CID 10640
1,3(2H,4H)-isoquinolinedione
CID 349435
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
2-(1,3-Dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
CID 576490
2-hydroxyisoquinoline-1,3(2H,4H)-dione
CID 514100
2-Methyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 349436
3-(1,3-dioxo-3,4-dihydroisoquinolin-2(1H)-yl)propanoic acid
CID 4962537
3,3-Diethyl-3,4-dihydro-1(2H)-isoquinolinone
CID 757903
3-Ethyl-3-methyl-2,4-dihydroisoquinolin-1-one
CID 4341987
2'H-spiro[cycloheptane-1,3'-isoquinolin]-1'(4'H)-one
CID 685425

Frequently Asked Questions

What is the IUPAC name of acetic acid;4H-isoquinoline-1,3-dione?
The IUPAC name of acetic acid;4H-isoquinoline-1,3-dione (CID 67841209) is acetic acid;4H-isoquinoline-1,3-dione.
What is the SMILES notation for acetic acid;4H-isoquinoline-1,3-dione?
The canonical SMILES for acetic acid;4H-isoquinoline-1,3-dione is CC(=O)O.O=C1Cc2ccccc2C(=O)N1.
What is the InChIKey of acetic acid;4H-isoquinoline-1,3-dione?
The InChIKey is MHYCWVQXHOFOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.C2H4O2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8;1-2(3)4/h1-4H,5H2,(H,10,11,12);1H3,(H,3,4).
What are the key properties of acetic acid;4H-isoquinoline-1,3-dione?
acetic acid;4H-isoquinoline-1,3-dione has a molecular weight of 221.21 g/mol, XLogP of 0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4H-isoquinoline-1,3-dione is sourced from PubChem (CID 67841209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).