3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one

C14H16N4O3 — CID 62940372

IUPAC3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NCc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C14H16N4O3/c1-10(2)17-8-7-15-13(14(17)19)16-9-11-3-5-12(6-4-11)18(20)21/h3-8,10H,9H2,1-2H3,(H,15,16)
InChIKeyFHZQFKBTUDTYSY-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.34
Rot. Bonds5

About 3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one

3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one (PubChem CID 62940372) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one
PubChem CID62940372
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(NCc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C14H16N4O3/c1-10(2)17-8-7-15-13(14(17)19)16-9-11-3-5-12(6-4-11)18(20)21/h3-8,10H,9H2,1-2H3,(H,15,16)
InChIKeyFHZQFKBTUDTYSY-UHFFFAOYSA-N
XLogP2.34
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
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-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one (CID 62940372) is 3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(NCc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is FHZQFKBTUDTYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10(2)17-8-7-15-13(14(17)19)16-9-11-3-5-12(6-4-11)18(20)21/h3-8,10H,9H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one?
3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 288.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 62940372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).