6-methoxy-5-nitro-2H-isoquinolin-1-one

C10H8N2O4 — CID 141222598

IUPAC6-methoxy-5-nitro-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]ccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-16-8-3-2-7-6(9(8)12(14)15)4-5-11-10(7)13/h2-5H,1H3,(H,11,13)
InChIKeyDNPDHQUHDGZFBD-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.44
Rot. Bonds2

About 6-methoxy-5-nitro-2H-isoquinolin-1-one

6-methoxy-5-nitro-2H-isoquinolin-1-one (PubChem CID 141222598) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 6-methoxy-5-nitro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-methoxy-5-nitro-2H-isoquinolin-1-one
PubChem CID141222598
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name6-methoxy-5-nitro-2H-isoquinolin-1-one
SMILESCOc1ccc2c(=O)[nH]ccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-16-8-3-2-7-6(9(8)12(14)15)4-5-11-10(7)13/h2-5H,1H3,(H,11,13)
InChIKeyDNPDHQUHDGZFBD-UHFFFAOYSA-N
XLogP1.44
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.44
H-Bond Donors ≤ 51
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'}

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Related Compounds

6-methyl-5-nitro-2H-isoquinolin-1-one
CID 52987928
ethane;6-methyl-5-nitro-2H-isoquinolin-1-one
CID 91342275
5-bromo-6-methoxy-2H-isoquinolin-1-one
CID 82572165
6,7-dimethoxy-8-nitro-2H-isoquinolin-1-one
CID 24971761
3-methoxy-6-nitro-1H-pyridin-2-one
CID 71303003
2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
CID 172968951
4-ethoxy-3-nitro-1H-pyridin-2-one
CID 167456607
4,7-dimethoxy-5-nitro-1H-indole
CID 83822743
7-fluoro-5-methoxy-2H-isoquinolin-1-one
CID 71742702
4-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-1H-pyridin-2-one
CID 56927265
methyl 3,6-dimethoxy-2-nitrobenzenesulfonate
CID 88690638
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-nitro-2H-isoquinolin-1-one?
The IUPAC name of 6-methoxy-5-nitro-2H-isoquinolin-1-one (CID 141222598) is 6-methoxy-5-nitro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-methoxy-5-nitro-2H-isoquinolin-1-one?
The canonical SMILES for 6-methoxy-5-nitro-2H-isoquinolin-1-one is COc1ccc2c(=O)[nH]ccc2c1[N+](=O)[O-].
What is the InChIKey of 6-methoxy-5-nitro-2H-isoquinolin-1-one?
The InChIKey is DNPDHQUHDGZFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-16-8-3-2-7-6(9(8)12(14)15)4-5-11-10(7)13/h2-5H,1H3,(H,11,13).
What are the key properties of 6-methoxy-5-nitro-2H-isoquinolin-1-one?
6-methoxy-5-nitro-2H-isoquinolin-1-one has a molecular weight of 220.18 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-nitro-2H-isoquinolin-1-one is sourced from PubChem (CID 141222598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).