4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one

C19H14Cl2N2O2 — CID 157483481

IUPAC4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one
SMILESCc1ccc2c(Cl)c[nH]c(=O)c2c1.O=c1[nH]cc(Cl)c2ccccc12
InChIInChI=1S/C10H8ClNO.C9H6ClNO/c1-6-2-3-7-8(4-6)10(13)12-5-9(7)11;10-8-5-11-9(12)7-4-2-1-3-6(7)8/h2-5H,1H3,(H,12,13);1-5H,(H,11,12)
InChIKeyBWKUFAHKWCQBBQ-UHFFFAOYSA-N
MW373.24 g/mol
LogP4.67
Rot. Bonds

About 4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one

4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one (PubChem CID 157483481) has the molecular formula C19H14Cl2N2O2 and a molecular weight of 373.24 g/mol. Its IUPAC name is 4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one
PubChem CID157483481
Molecular FormulaC19H14Cl2N2O2
Molecular Weight373.24 g/mol
Exact Mass372.04
IUPAC Name4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one
SMILESCc1ccc2c(Cl)c[nH]c(=O)c2c1.O=c1[nH]cc(Cl)c2ccccc12
InChIInChI=1S/C10H8ClNO.C9H6ClNO/c1-6-2-3-7-8(4-6)10(13)12-5-9(7)11;10-8-5-11-9(12)7-4-2-1-3-6(7)8/h2-5H,1H3,(H,12,13);1-5H,(H,11,12)
InChIKeyBWKUFAHKWCQBBQ-UHFFFAOYSA-N
XLogP4.67
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one with MolForge

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Related Compounds

4-amino-7-methyl-2H-isoquinolin-1-one
CID 84654886
CID 176676606
CID 176676606
4-methyl-2H-isoquinolin-1-one
CID 12695299
7-methyl-1-oxo-2H-isoquinoline-4-carbonitrile
CID 84659509
8-methyl-5H-phenanthridin-6-one
CID 102200304
3-methyl-5H-phenanthridin-6-one
CID 59877971
2,7-dimethyltriphenylene
CID 23261750
ethane;2-methyltriphenylene
CID 91569125
1-oxo-2H-isoquinoline-4-sulfonyl chloride
CID 86598072
2,9,10-trimethylphenanthrene
CID 11345039
ethane;6-methyl-2H-isoquinolin-1-one
CID 142940504
ethane;4-methoxy-2H-isoquinolin-1-one
CID 90873525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one?
The IUPAC name of 4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one (CID 157483481) is 4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one is Cc1ccc2c(Cl)c[nH]c(=O)c2c1.O=c1[nH]cc(Cl)c2ccccc12.
What is the InChIKey of 4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one?
The InChIKey is BWKUFAHKWCQBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO.C9H6ClNO/c1-6-2-3-7-8(4-6)10(13)12-5-9(7)11;10-8-5-11-9(12)7-4-2-1-3-6(7)8/h2-5H,1H3,(H,12,13);1-5H,(H,11,12).
What are the key properties of 4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one?
4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one has a molecular weight of 373.24 g/mol, XLogP of 4.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2H-isoquinolin-1-one;4-chloro-7-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 157483481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).