7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

C16H12F3N3O4 — CID 133350268

IUPAC7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H12F3N3O4/c17-16(18,19)14-8-12(3-4-15(14)22(25)26)20-6-5-10-1-2-13(21(23)24)7-11(10)9-20/h1-4,7-8H,5-6,9H2
InChIKeyFUSUPWKMQKSZFJ-UHFFFAOYSA-N
MW367.28 g/mol
LogP4.08
Rot. Bonds3

About 7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 133350268) has the molecular formula C16H12F3N3O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is 7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID133350268
Molecular FormulaC16H12F3N3O4
Molecular Weight367.28 g/mol
Exact Mass367.08
IUPAC Name7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H12F3N3O4/c17-16(18,19)14-8-12(3-4-15(14)22(25)26)20-6-5-10-1-2-13(21(23)24)7-11(10)9-20/h1-4,7-8H,5-6,9H2
InChIKeyFUSUPWKMQKSZFJ-UHFFFAOYSA-N
XLogP4.08
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 54.08
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-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline
CID 28510065
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline
CID 133350132
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422284
2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
CID 122430191
7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane
CID 122430198
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033
2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane
CID 122430718

Frequently Asked Questions

What is the IUPAC name of 7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (CID 133350268) is 7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccc2c(c1)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2.
What is the InChIKey of 7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FUSUPWKMQKSZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4/c17-16(18,19)14-8-12(3-4-15(14)22(25)26)20-6-5-10-1-2-13(21(23)24)7-11(10)9-20/h1-4,7-8H,5-6,9H2.
What are the key properties of 7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 367.28 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133350268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).