8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline

C18H14N4O4 — CID 133350132

IUPAC8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1ccc([N+](=O)[O-])c3cnccc13)CC2
InChIInChI=1S/C18H14N4O4/c23-21(24)14-2-1-12-6-8-20(11-13(12)9-14)17-3-4-18(22(25)26)16-10-19-7-5-15(16)17/h1-5,7,9-10H,6,8,11H2
InChIKeyRCLVSBUZGMDFTG-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.61
Rot. Bonds3

About 8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline

8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline (PubChem CID 133350132) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline.

Molecular Properties

Compound Name8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline
PubChem CID133350132
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1ccc([N+](=O)[O-])c3cnccc13)CC2
InChIInChI=1S/C18H14N4O4/c23-21(24)14-2-1-12-6-8-20(11-13(12)9-14)17-3-4-18(22(25)26)16-10-19-7-5-15(16)17/h1-5,7,9-10H,6,8,11H2
InChIKeyRCLVSBUZGMDFTG-UHFFFAOYSA-N
XLogP3.61
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline
CID 78814709
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine
CID 133350159
7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 133350268
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile
CID 95635155
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808

Frequently Asked Questions

What is the IUPAC name of 8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline?
The IUPAC name of 8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline (CID 133350132) is 8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline.
What is the SMILES notation for 8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline?
The canonical SMILES for 8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline is O=[N+]([O-])c1ccc2c(c1)CN(c1ccc([N+](=O)[O-])c3cnccc13)CC2.
What is the InChIKey of 8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline?
The InChIKey is RCLVSBUZGMDFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-21(24)14-2-1-12-6-8-20(11-13(12)9-14)17-3-4-18(22(25)26)16-10-19-7-5-15(16)17/h1-5,7,9-10H,6,8,11H2.
What are the key properties of 8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline?
8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline has a molecular weight of 350.33 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline is sourced from PubChem (CID 133350132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).