hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate

C11H9NO4 — CID 140510528

IUPAChydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate
SMILESO=C(OCO)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C11H9NO4/c13-6-16-11(15)9-5-7-3-1-2-4-8(7)10(14)12-9/h1-5,13H,6H2,(H,12,14)
InChIKeyXPLXRGVEXMLLHE-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.63
Rot. Bonds2

About hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate

hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate (PubChem CID 140510528) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namehydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate
PubChem CID140510528
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Namehydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate
SMILESO=C(OCO)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C11H9NO4/c13-6-16-11(15)9-5-7-3-1-2-4-8(7)10(14)12-9/h1-5,13H,6H2,(H,12,14)
InChIKeyXPLXRGVEXMLLHE-UHFFFAOYSA-N
XLogP0.63
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 91647362
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 31880676
N,N-dimethyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47120487
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 4828784
N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115409869
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 71902407
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 34774957
methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate
CID 103879566
N-(6-hydroxyhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103919131
[2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl] 1-oxo-2H-isoquinoline-3-carboxylate
CID 97017507
N-(2-hydroxyethyl)-1-oxo-N-propyl-2H-isoquinoline-3-carboxamide
CID 60743064
methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate
CID 43409762

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate?
The IUPAC name of hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate (CID 140510528) is hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate.
What is the SMILES notation for hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate?
The canonical SMILES for hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate is O=C(OCO)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate?
The InChIKey is XPLXRGVEXMLLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c13-6-16-11(15)9-5-7-3-1-2-4-8(7)10(14)12-9/h1-5,13H,6H2,(H,12,14).
What are the key properties of hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate?
hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate has a molecular weight of 219.20 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate is sourced from PubChem (CID 140510528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).