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

C14H13N3O2 — CID 82120293

IUPAC2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccnc(N2CCc3ccccc3C2)c1
InChIInChI=1S/C14H13N3O2/c18-17(19)13-5-7-15-14(9-13)16-8-6-11-3-1-2-4-12(11)10-16/h1-5,7,9H,6,8,10H2
InChIKeyIMAIAUOFRIGTPB-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.55
Rot. Bonds2

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

2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 82120293) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
PubChem CID82120293
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccnc(N2CCc3ccccc3C2)c1
InChIInChI=1S/C14H13N3O2/c18-17(19)13-5-7-15-14(9-13)16-8-6-11-3-1-2-4-12(11)10-16/h1-5,7,9H,6,8,10H2
InChIKeyIMAIAUOFRIGTPB-UHFFFAOYSA-N
XLogP2.55
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.55
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-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112861158
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
1-(4-nitro-2-pyridinyl)-3,4-dihydro-2H-quinoline
CID 82120294
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile
CID 133362932
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]acetamide;hydrochloride
CID 141068267
2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 84574544
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (CID 82120293) is 2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccnc(N2CCc3ccccc3C2)c1.
What is the InChIKey of 2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is IMAIAUOFRIGTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c18-17(19)13-5-7-15-14(9-13)16-8-6-11-3-1-2-4-12(11)10-16/h1-5,7,9H,6,8,10H2.
What are the key properties of 2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 255.28 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 82120293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).