1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

C14H15N3O — CID 140882861

IUPAC1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILES[C-]#[N+]c1ccc(N2CC3(CN(C(C)=O)C3)C2)cc1
InChIInChI=1S/C14H15N3O/c1-11(18)16-7-14(8-16)9-17(10-14)13-5-3-12(15-2)4-6-13/h3-6H,7-10H2,1H3
InChIKeyZZKZVZCALXHCGV-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.91
Rot. Bonds1

About 1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 140882861) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
PubChem CID140882861
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILES[C-]#[N+]c1ccc(N2CC3(CN(C(C)=O)C3)C2)cc1
InChIInChI=1S/C14H15N3O/c1-11(18)16-7-14(8-16)9-17(10-14)13-5-3-12(15-2)4-6-13/h3-6H,7-10H2,1H3
InChIKeyZZKZVZCALXHCGV-UHFFFAOYSA-N
XLogP1.91
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The IUPAC name of 1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (CID 140882861) is 1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The canonical SMILES for 1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is [C-]#[N+]c1ccc(N2CC3(CN(C(C)=O)C3)C2)cc1.
What is the InChIKey of 1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The InChIKey is ZZKZVZCALXHCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-11(18)16-7-14(8-16)9-17(10-14)13-5-3-12(15-2)4-6-13/h3-6H,7-10H2,1H3.
What are the key properties of 1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 241.29 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-isocyanophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 140882861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).