3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine

C14H15N5O2 — CID 80548078

IUPAC3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine
SMILESNc1nc(Nc2cccc3c2CCNC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O2/c15-14-12(19(20)21)4-5-13(18-14)17-11-3-1-2-9-8-16-7-6-10(9)11/h1-5,16H,6-8H2,(H3,15,17,18)
InChIKeyOSCZFZCYBPLAFB-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.96
Rot. Bonds3

About 3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine

3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine (PubChem CID 80548078) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine.

Molecular Properties

Compound Name3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine
PubChem CID80548078
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine
SMILESNc1nc(Nc2cccc3c2CCNC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O2/c15-14-12(19(20)21)4-5-13(18-14)17-11-3-1-2-9-8-16-7-6-10(9)11/h1-5,16H,6-8H2,(H3,15,17,18)
InChIKeyOSCZFZCYBPLAFB-UHFFFAOYSA-N
XLogP1.96
TPSA106.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine?
The IUPAC name of 3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine (CID 80548078) is 3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine.
What is the SMILES notation for 3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine?
The canonical SMILES for 3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine is Nc1nc(Nc2cccc3c2CCNC3)ccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine?
The InChIKey is OSCZFZCYBPLAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c15-14-12(19(20)21)4-5-13(18-14)17-11-3-1-2-9-8-16-7-6-10(9)11/h1-5,16H,6-8H2,(H3,15,17,18).
What are the key properties of 3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine?
3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine has a molecular weight of 285.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridine-2,6-diamine is sourced from PubChem (CID 80548078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).