7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline

C15H13N3O4 — CID 133350232

IUPAC7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C15H13N3O4/c19-17(20)13-6-5-11-7-8-16(10-12(11)9-13)14-3-1-2-4-15(14)18(21)22/h1-6,9H,7-8,10H2
InChIKeyAXYXBNAIMGWDCT-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.07
Rot. Bonds3

About 7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline

7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133350232) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID133350232
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C15H13N3O4/c19-17(20)13-6-5-11-7-8-16(10-12(11)9-13)14-3-1-2-4-15(14)18(21)22/h1-6,9H,7-8,10H2
InChIKeyAXYXBNAIMGWDCT-UHFFFAOYSA-N
XLogP3.07
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
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

7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline
CID 133350132
7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 133350268
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552
7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine
CID 133350159
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 133350243
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione
CID 4526050

Frequently Asked Questions

What is the IUPAC name of 7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline (CID 133350232) is 7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccc2c(c1)CN(c1ccccc1[N+](=O)[O-])CC2.
What is the InChIKey of 7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is AXYXBNAIMGWDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c19-17(20)13-6-5-11-7-8-16(10-12(11)9-13)14-3-1-2-4-15(14)18(21)22/h1-6,9H,7-8,10H2.
What are the key properties of 7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 299.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133350232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).