1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one

C12H10N2O3 — CID 90776050

IUPAC1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one
SMILESO=C=NCCn1c(O)c2ccccc2cc1=O
InChIInChI=1S/C12H10N2O3/c15-8-13-5-6-14-11(16)7-9-3-1-2-4-10(9)12(14)17/h1-4,7,17H,5-6H2
InChIKeyOYUXDNNILFPDSJ-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.04
Rot. Bonds3

About 1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one

1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one (PubChem CID 90776050) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one.

Molecular Properties

Compound Name1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one
PubChem CID90776050
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one
SMILESO=C=NCCn1c(O)c2ccccc2cc1=O
InChIInChI=1S/C12H10N2O3/c15-8-13-5-6-14-11(16)7-9-3-1-2-4-10(9)12(14)17/h1-4,7,17H,5-6H2
InChIKeyOYUXDNNILFPDSJ-UHFFFAOYSA-N
XLogP1.04
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-2-pentylisoquinolin-3-one
CID 90765326
2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate
CID 54327845
1-hydroxy-2-prop-2-enylisoquinolin-3-one
CID 57024926
2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one
CID 91387642
4-hydroxy-1-(2-hydroxyethyl)quinolin-2-one
CID 54738067
2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 101060676
2-[(2,4-dichlorophenyl)methoxy]-1-hydroxyisoquinolin-3-one
CID 170913910
isocyanic acid;phenanthrene
CID 172832976
2-[3-(dimethylamino)propyl]-1-phenylisoquinolin-3-one
CID 71325764
4-hydroxynaphthalene-2-carbaldehyde
CID 22498210
tetrakis(naphthalen-1-ol);titanium
CID 18400436
naphthalene;naphthalen-1-ol
CID 174561564

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one?
The IUPAC name of 1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one (CID 90776050) is 1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one.
What is the SMILES notation for 1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one?
The canonical SMILES for 1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one is O=C=NCCn1c(O)c2ccccc2cc1=O.
What is the InChIKey of 1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one?
The InChIKey is OYUXDNNILFPDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c15-8-13-5-6-14-11(16)7-9-3-1-2-4-10(9)12(14)17/h1-4,7,17H,5-6H2.
What are the key properties of 1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one?
1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one has a molecular weight of 230.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one is sourced from PubChem (CID 90776050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).