4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine

C20H14N4O2 — CID 69408395

IUPAC4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine
SMILESNc1ccc(-c2nccnc2-c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C20H14N4O2/c21-18-10-9-17(15-3-1-2-4-16(15)18)20-19(22-11-12-23-20)13-5-7-14(8-6-13)24(25)26/h1-12H,21H2
InChIKeyFNFBQADGXLUFAI-UHFFFAOYSA-N
MW342.36 g/mol
LogP4.45
Rot. Bonds3

About 4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine

4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine (PubChem CID 69408395) has the molecular formula C20H14N4O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine.

Molecular Properties

Compound Name4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine
PubChem CID69408395
Molecular FormulaC20H14N4O2
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine
SMILESNc1ccc(-c2nccnc2-c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C20H14N4O2/c21-18-10-9-17(15-3-1-2-4-16(15)18)20-19(22-11-12-23-20)13-5-7-14(8-6-13)24(25)26/h1-12H,21H2
InChIKeyFNFBQADGXLUFAI-UHFFFAOYSA-N
XLogP4.45
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine?
The IUPAC name of 4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine (CID 69408395) is 4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine.
What is the SMILES notation for 4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine?
The canonical SMILES for 4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine is Nc1ccc(-c2nccnc2-c2ccc([N+](=O)[O-])cc2)c2ccccc12.
What is the InChIKey of 4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine?
The InChIKey is FNFBQADGXLUFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2/c21-18-10-9-17(15-3-1-2-4-16(15)18)20-19(22-11-12-23-20)13-5-7-14(8-6-13)24(25)26/h1-12H,21H2.
What are the key properties of 4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine?
4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine has a molecular weight of 342.36 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-nitrophenyl)pyrazin-2-yl]naphthalen-1-amine is sourced from PubChem (CID 69408395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).