3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one

C20H17N3O4 — CID 160598821

IUPAC3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2ccccc2c1[N+](=O)[O-].Cc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C10H8N2O3.C10H9NO/c1-6-9(12(14)15)7-4-2-3-5-8(7)10(13)11-6;1-7-6-8-4-2-3-5-9(8)10(12)11-7/h2-5H,1H3,(H,11,13);2-6H,1H3,(H,11,12)
InChIKeyRDZOTHCQFIIZGB-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.58
Rot. Bonds1

About 3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one

3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one (PubChem CID 160598821) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one
PubChem CID160598821
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2ccccc2c1[N+](=O)[O-].Cc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C10H8N2O3.C10H9NO/c1-6-9(12(14)15)7-4-2-3-5-8(7)10(13)11-6;1-7-6-8-4-2-3-5-9(8)10(12)11-7/h2-5H,1H3,(H,11,13);2-6H,1H3,(H,11,12)
InChIKeyRDZOTHCQFIIZGB-UHFFFAOYSA-N
XLogP3.58
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one with MolForge

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Related Compounds

ethane;3-methyl-2H-isoquinolin-1-one
CID 144810835
3-methyl-2H-2-benzazepine-1,5-dione
CID 15271398
3-methyl-5-sulfanyl-2H-isoquinolin-1-one
CID 142195677
8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one
CID 142261906
1,2,3-trinitronaphthalene
CID 22719066
(1-oxo-2H-isoquinolin-3-yl)methyl methanesulfonate
CID 22401364
7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione
CID 173336202
4-methyl-3,5-dihydrobenzo[c][1,7]naphthyridine-2,6-dione
CID 171549932
3-methyl-2,9-dihydropyrido[3,4-b]indol-1-one
CID 12529019
1-oxo-2H-isoquinoline-3-sulfonamide
CID 54290067
2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one
CID 168553037
3-(4-methylphenyl)-5-nitro-2H-isoquinolin-1-one
CID 90203030

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one?
The IUPAC name of 3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one (CID 160598821) is 3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one?
The canonical SMILES for 3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one is Cc1[nH]c(=O)c2ccccc2c1[N+](=O)[O-].Cc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one?
The InChIKey is RDZOTHCQFIIZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3.C10H9NO/c1-6-9(12(14)15)7-4-2-3-5-8(7)10(13)11-6;1-7-6-8-4-2-3-5-9(8)10(12)11-7/h2-5H,1H3,(H,11,13);2-6H,1H3,(H,11,12).
What are the key properties of 3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one?
3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one has a molecular weight of 363.37 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-isoquinolin-1-one;3-methyl-4-nitro-2H-isoquinolin-1-one is sourced from PubChem (CID 160598821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).