1-amino-8-prop-2-enyl-4H-isoquinolin-3-one

C12H12N2O — CID 58429712

IUPAC1-amino-8-prop-2-enyl-4H-isoquinolin-3-one
SMILESC=CCc1cccc2c1C(N)=NC(=O)C2
InChIInChI=1S/C12H12N2O/c1-2-4-8-5-3-6-9-7-10(15)14-12(13)11(8)9/h2-3,5-6H,1,4,7H2,(H2,13,14,15)
InChIKeyFSQPEQAMMBJPBB-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.20
Rot. Bonds2

About 1-amino-8-prop-2-enyl-4H-isoquinolin-3-one

1-amino-8-prop-2-enyl-4H-isoquinolin-3-one (PubChem CID 58429712) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-amino-8-prop-2-enyl-4H-isoquinolin-3-one.

Molecular Properties

Compound Name1-amino-8-prop-2-enyl-4H-isoquinolin-3-one
PubChem CID58429712
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name1-amino-8-prop-2-enyl-4H-isoquinolin-3-one
SMILESC=CCc1cccc2c1C(N)=NC(=O)C2
InChIInChI=1S/C12H12N2O/c1-2-4-8-5-3-6-9-7-10(15)14-12(13)11(8)9/h2-3,5-6H,1,4,7H2,(H2,13,14,15)
InChIKeyFSQPEQAMMBJPBB-UHFFFAOYSA-N
XLogP1.20
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-8-methyl-4H-isoquinolin-3-one
CID 58429704
2-[2,6-bis(prop-2-enyl)phenyl]-1,3-bis(prop-2-enyl)benzene
CID 173186666
1-amino-8-cyclopentyloxy-4H-isoquinolin-3-one
CID 58429500
1-amino-7,8-dimethyl-4H-isoquinolin-3-one
CID 58429267
2-ethyl-6-prop-2-enylaniline
CID 11975891
anthracene-9,10-dione;1-prop-2-enylanthracene-9,10-dione
CID 174357555
1,2,3,4,5-pentakis(prop-2-enyl)-10H-anthracen-9-one
CID 174427801
2-prop-2-enylaniline
CID 3036592
2,2-dimethyl-5-prop-2-enyl-1,3-benzodioxin-4-one
CID 11148672
2-prop-2-enylbenzenediazonium
CID 87917862
2-chloro-4-prop-2-enyl-2,3-dihydro-1H-indene
CID 173358036
1-[[2,3-bis(prop-2-enyl)phenyl]methyl]-2,3-bis(prop-2-enyl)benzene
CID 70536886

Frequently Asked Questions

What is the IUPAC name of 1-amino-8-prop-2-enyl-4H-isoquinolin-3-one?
The IUPAC name of 1-amino-8-prop-2-enyl-4H-isoquinolin-3-one (CID 58429712) is 1-amino-8-prop-2-enyl-4H-isoquinolin-3-one.
What is the SMILES notation for 1-amino-8-prop-2-enyl-4H-isoquinolin-3-one?
The canonical SMILES for 1-amino-8-prop-2-enyl-4H-isoquinolin-3-one is C=CCc1cccc2c1C(N)=NC(=O)C2.
What is the InChIKey of 1-amino-8-prop-2-enyl-4H-isoquinolin-3-one?
The InChIKey is FSQPEQAMMBJPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-4-8-5-3-6-9-7-10(15)14-12(13)11(8)9/h2-3,5-6H,1,4,7H2,(H2,13,14,15).
What are the key properties of 1-amino-8-prop-2-enyl-4H-isoquinolin-3-one?
1-amino-8-prop-2-enyl-4H-isoquinolin-3-one has a molecular weight of 200.24 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-8-prop-2-enyl-4H-isoquinolin-3-one is sourced from PubChem (CID 58429712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).