3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one

C16H13ClN2O — CID 43341031

IUPAC3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one
SMILESCc1ccc(-n2c(N)cc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C16H13ClN2O/c1-10-6-7-12(9-14(10)17)19-15(18)8-11-4-2-3-5-13(11)16(19)20/h2-9H,18H2,1H3
InChIKeyQDLNWEFQSNTNEW-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.53
Rot. Bonds1

About 3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one

3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one (PubChem CID 43341031) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one
PubChem CID43341031
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one
SMILESCc1ccc(-n2c(N)cc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C16H13ClN2O/c1-10-6-7-12(9-14(10)17)19-15(18)8-11-4-2-3-5-13(11)16(19)20/h2-9H,18H2,1H3
InChIKeyQDLNWEFQSNTNEW-UHFFFAOYSA-N
XLogP3.53
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(2,6-dichloro-3-methylphenyl)isoquinolin-1-one
CID 43162653
3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one
CID 104724969
3-amino-2-(4-bromophenyl)isoquinolin-1-one
CID 43341002
3-amino-2-[4-(dimethylamino)phenyl]isoquinolin-1-one
CID 43617222
3-amino-2-(2,4-dichlorophenyl)isoquinolin-1-one
CID 43341028
3-amino-2-(2-chloro-4-fluorophenyl)isoquinolin-1-one
CID 43341017
3-amino-2-(2-chloro-4,6-difluorophenyl)isoquinolin-1-one
CID 83073965
3-(3-chloro-4-methylphenyl)-2-prop-2-ynylsulfanylquinazolin-4-one
CID 2569838
3-(3-chloro-4-methylphenyl)-2-[2-(dimethylamino)ethylsulfanyl]quinazolin-4-one
CID 15707810
10-(3-chloro-4-methylphenyl)-3-methylpyrimido[4,5-b]quinoline-2,4-dione
CID 23909051
6-chloro-3-(3-chloro-4-methylphenyl)-1,3-benzoxazine-2,4-dione
CID 946968
4-amino-2-(3-chloro-4-methylphenyl)-5-phenyl-1H-pyrazol-3-one
CID 103994908

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one (CID 43341031) is 3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one is Cc1ccc(-n2c(N)cc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one?
The InChIKey is QDLNWEFQSNTNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-10-6-7-12(9-14(10)17)19-15(18)8-11-4-2-3-5-13(11)16(19)20/h2-9H,18H2,1H3.
What are the key properties of 3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one?
3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one has a molecular weight of 284.75 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-chloro-4-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 43341031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).