1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C11H12N2O3 — CID 6425473

IUPAC1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C11H12N2O3/c1-8(14)12-5-4-9-2-3-11(13(15)16)6-10(9)7-12/h2-3,6H,4-5,7H2,1H3
InChIKeyBKJRHIYYEKJYTP-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.50
Rot. Bonds1

About 1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 6425473) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID6425473
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C11H12N2O3/c1-8(14)12-5-4-9-2-3-11(13(15)16)6-10(9)7-12/h2-3,6H,4-5,7H2,1H3
InChIKeyBKJRHIYYEKJYTP-UHFFFAOYSA-N
XLogP1.50
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16943725
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide
CID 16942821
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
(4-methylsulfanylpiperazin-1-yl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanethione
CID 177332600
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16750376
(2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86816795
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 23336529
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 161170111
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798

Frequently Asked Questions

What is the IUPAC name of 1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 6425473) is 1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is BKJRHIYYEKJYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-8(14)12-5-4-9-2-3-11(13(15)16)6-10(9)7-12/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 220.23 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 6425473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).