4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one

C14H18N4O3 — CID 90795629

IUPAC4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESO=C1CNC2(CCNCC2)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c19-13-9-16-14(5-7-15-8-6-14)17(13)10-11-3-1-2-4-12(11)18(20)21/h1-4,15-16H,5-10H2
InChIKeyDFKYNOINIPJSCH-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.61
Rot. Bonds3

About 4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one

4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 90795629) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID90795629
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESO=C1CNC2(CCNCC2)N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3/c19-13-9-16-14(5-7-15-8-6-14)17(13)10-11-3-1-2-4-12(11)18(20)21/h1-4,15-16H,5-10H2
InChIKeyDFKYNOINIPJSCH-UHFFFAOYSA-N
XLogP0.61
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.61
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 4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 90795629) is 4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one is O=C1CNC2(CCNCC2)N1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is DFKYNOINIPJSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c19-13-9-16-14(5-7-15-8-6-14)17(13)10-11-3-1-2-4-12(11)18(20)21/h1-4,15-16H,5-10H2.
What are the key properties of 4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 290.32 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitrophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 90795629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).