7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline

C13H12N4O2 — CID 75378873

IUPAC7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1ncccn1)CC2
InChIInChI=1S/C13H12N4O2/c18-17(19)12-3-2-10-4-7-16(9-11(10)8-12)13-14-5-1-6-15-13/h1-3,5-6,8H,4,7,9H2
InChIKeyPMEWEBPUVBNIQP-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.95
Rot. Bonds2

About 7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline

7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 75378873) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID75378873
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1ncccn1)CC2
InChIInChI=1S/C13H12N4O2/c18-17(19)12-3-2-10-4-7-16(9-11(10)8-12)13-14-5-1-6-15-13/h1-3,5-6,8H,4,7,9H2
InChIKeyPMEWEBPUVBNIQP-UHFFFAOYSA-N
XLogP1.95
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.95
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
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 133350124
7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine
CID 133350159
2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 82120293
N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine
CID 133419544
8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline
CID 133350132
7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 133350243
6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine
CID 171816523
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350245
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700

Frequently Asked Questions

What is the IUPAC name of 7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline (CID 75378873) is 7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccc2c(c1)CN(c1ncccn1)CC2.
What is the InChIKey of 7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is PMEWEBPUVBNIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c18-17(19)12-3-2-10-4-7-16(9-11(10)8-12)13-14-5-1-6-15-13/h1-3,5-6,8H,4,7,9H2.
What are the key properties of 7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline?
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 256.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 75378873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).