8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

C15H14BrN3O2 — CID 133309081

IUPAC8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccnc(N2CCc3cccc(Br)c3C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H14BrN3O2/c1-10-5-7-17-15(14(10)19(20)21)18-8-6-11-3-2-4-13(16)12(11)9-18/h2-5,7H,6,8-9H2,1H3
InChIKeyDXMISBHPPJKWMR-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.62
Rot. Bonds2

About 8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133309081) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
PubChem CID133309081
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1ccnc(N2CCc3cccc(Br)c3C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H14BrN3O2/c1-10-5-7-17-15(14(10)19(20)21)18-8-6-11-3-2-4-13(16)12(11)9-18/h2-5,7H,6,8-9H2,1H3
InChIKeyDXMISBHPPJKWMR-UHFFFAOYSA-N
XLogP3.62
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile
CID 133362932
ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate
CID 133471518
4-methyl-3-nitro-2-pyrrol-1-ylpyridine
CID 14222918
8-bromo-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402072
1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2,6-dione
CID 121223866
(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 99808444
1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 126823469
ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate
CID 133450637
2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide
CID 133309071
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484859
4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine
CID 125424049

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (CID 133309081) is 8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is Cc1ccnc(N2CCc3cccc(Br)c3C2)c1[N+](=O)[O-].
What is the InChIKey of 8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is DXMISBHPPJKWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c1-10-5-7-17-15(14(10)19(20)21)18-8-6-11-3-2-4-13(16)12(11)9-18/h2-5,7H,6,8-9H2,1H3.
What are the key properties of 8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 348.20 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133309081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).