6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one

C17H16N2O5 — CID 2858578

IUPAC6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)NC(=O)C2
InChIInChI=1S/C17H16N2O5/c1-23-14-7-11-8-16(20)18-17(13(11)9-15(14)24-2)10-4-3-5-12(6-10)19(21)22/h3-7,9,17H,8H2,1-2H3,(H,18,20)
InChIKeyPPRLVNUHOQJPDK-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.37
Rot. Bonds4

About 6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one

6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 2858578) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID2858578
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one
SMILESCOc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)NC(=O)C2
InChIInChI=1S/C17H16N2O5/c1-23-14-7-11-8-16(20)18-17(13(11)9-15(14)24-2)10-4-3-5-12(6-10)19(21)22/h3-7,9,17H,8H2,1-2H3,(H,18,20)
InChIKeyPPRLVNUHOQJPDK-UHFFFAOYSA-N
XLogP2.37
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N1-(3,4-dimethoxyphenethyl)-2-(4-nitrophenyl)acetamide
CID 270357
Phenol, 4-nitro-2-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl)-
CID 3091754
N-[1-(3,4-Dimethoxy-phenyl)-cyclohexylmethyl]-4-methoxy-3-nitro-benzamide
CID 1082207
SB-237376 free base
CID 9845214
Benzamide, 3,4-dimethoxy-N-[[3-[[(1,2,3,4-tetrahydro-7-isoquinolinyl)amino]carbonyl]phenyl]methyl]-
CID 25057409
3,4-Dimethoxy-N-[3-(1,2,3,4-tetrahydro-isoquinolin-6-ylcarbamoyl)-benzyl]-benzamide
CID 25057668
(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(3-nitrophenyl)methanone
CID 916371
6,7-dimethoxy-1-(4-methylphenyl)-1,4-dihydro-3(2H)-isoquinolinone
CID 2858695
6,7-Dimethoxy-1-(4-nitro-phenyl)-1,2,3,4-tetrahydro-isoquinoline
CID 606153
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 1567137
N-(3,4-Dimethoxyphenethyl)-4-nitrobenzamide
CID 674222
2-(4,5-Dimethoxy-2-nitrophenyl)-n-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 271292

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one (CID 2858578) is 6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one is COc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)NC(=O)C2.
What is the InChIKey of 6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is PPRLVNUHOQJPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-23-14-7-11-8-16(20)18-17(13(11)9-15(14)24-2)10-4-3-5-12(6-10)19(21)22/h3-7,9,17H,8H2,1-2H3,(H,18,20).
What are the key properties of 6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one?
6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 328.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(3-nitrophenyl)-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 2858578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).