3-amino-4H-isoquinolin-1-one

C9H8N2O — CID 23502959

IUPAC3-amino-4H-isoquinolin-1-one
SMILESNC1=NC(=O)c2ccccc2C1
InChIInChI=1S/C9H8N2O/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-4H,5H2,(H2,10,11,12)
InChIKeyGIFQIEXNOOUSKH-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.74
Rot. Bonds

About 3-amino-4H-isoquinolin-1-one

3-amino-4H-isoquinolin-1-one (PubChem CID 23502959) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-amino-4H-isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-4H-isoquinolin-1-one
PubChem CID23502959
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-amino-4H-isoquinolin-1-one
SMILESNC1=NC(=O)c2ccccc2C1
InChIInChI=1S/C9H8N2O/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-4H,5H2,(H2,10,11,12)
InChIKeyGIFQIEXNOOUSKH-UHFFFAOYSA-N
XLogP0.74
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-Isoindol-1-one, 3-amino-
CID 84381
N-(Aminoiminomethyl)benzamide
CID 76630
N'-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylbenzohydrazide
CID 2317616
N-benzoylguanidine hydrochloride
CID 45050329
N-(iminophenylmethyl)benzamide
CID 3846616
o-Fluorobenzoylguanidine
CID 84549398
3-(dimethylamino)-4H-isoquinolin-1-one
CID 78225752
2-(Prop-2-en-1-yl)benzamide
CID 12349211
2-Ethenylbenzamide
CID 12541481
3-Imino-2,3-dihydro-1h-isoindol-1-one hydrochloride
CID 12447554
4H-isoquinolin-1-one
CID 14941465
N-(diaminomethylidene)naphthalene-1-carboxamide
CID 15388927

Frequently Asked Questions

What is the IUPAC name of 3-amino-4H-isoquinolin-1-one?
The IUPAC name of 3-amino-4H-isoquinolin-1-one (CID 23502959) is 3-amino-4H-isoquinolin-1-one.
What is the SMILES notation for 3-amino-4H-isoquinolin-1-one?
The canonical SMILES for 3-amino-4H-isoquinolin-1-one is NC1=NC(=O)c2ccccc2C1.
What is the InChIKey of 3-amino-4H-isoquinolin-1-one?
The InChIKey is GIFQIEXNOOUSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h1-4H,5H2,(H2,10,11,12).
What are the key properties of 3-amino-4H-isoquinolin-1-one?
3-amino-4H-isoquinolin-1-one has a molecular weight of 160.18 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4H-isoquinolin-1-one is sourced from PubChem (CID 23502959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).