N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine

C14H14N4O2 — CID 80548135

IUPACN-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
SMILESO=[N+]([O-])c1cnccc1Nc1cccc2c1CCNC2
InChIInChI=1S/C14H14N4O2/c19-18(20)14-9-16-7-5-13(14)17-12-3-1-2-10-8-15-6-4-11(10)12/h1-3,5,7,9,15H,4,6,8H2,(H,16,17)
InChIKeyOSVXAUYYYJCPKR-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.38
Rot. Bonds3

About N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine

N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine (PubChem CID 80548135) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
PubChem CID80548135
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC NameN-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
SMILESO=[N+]([O-])c1cnccc1Nc1cccc2c1CCNC2
InChIInChI=1S/C14H14N4O2/c19-18(20)14-9-16-7-5-13(14)17-12-3-1-2-10-8-15-6-4-11(10)12/h1-3,5,7,9,15H,4,6,8H2,(H,16,17)
InChIKeyOSVXAUYYYJCPKR-UHFFFAOYSA-N
XLogP2.38
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine?
The IUPAC name of N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine (CID 80548135) is N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine.
What is the SMILES notation for N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine?
The canonical SMILES for N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine is O=[N+]([O-])c1cnccc1Nc1cccc2c1CCNC2.
What is the InChIKey of N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine?
The InChIKey is OSVXAUYYYJCPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c19-18(20)14-9-16-7-5-13(14)17-12-3-1-2-10-8-15-6-4-11(10)12/h1-3,5,7,9,15H,4,6,8H2,(H,16,17).
What are the key properties of N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine?
N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine has a molecular weight of 270.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-5-amine is sourced from PubChem (CID 80548135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).