2-acetyl-7-isocyanoquinolizin-4-one

C12H8N2O2 — CID 21364097

IUPAC2-acetyl-7-isocyanoquinolizin-4-one
SMILES[C-]#[N+]c1ccc2cc(C(C)=O)cc(=O)n2c1
InChIInChI=1S/C12H8N2O2/c1-8(15)9-5-11-4-3-10(13-2)7-14(11)12(16)6-9/h3-7H,1H3
InChIKeyVRUVMEYYIHPBMO-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.05
Rot. Bonds1

About 2-acetyl-7-isocyanoquinolizin-4-one

2-acetyl-7-isocyanoquinolizin-4-one (PubChem CID 21364097) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-acetyl-7-isocyanoquinolizin-4-one.

Molecular Properties

Compound Name2-acetyl-7-isocyanoquinolizin-4-one
PubChem CID21364097
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name2-acetyl-7-isocyanoquinolizin-4-one
SMILES[C-]#[N+]c1ccc2cc(C(C)=O)cc(=O)n2c1
InChIInChI=1S/C12H8N2O2/c1-8(15)9-5-11-4-3-10(13-2)7-14(11)12(16)6-9/h3-7H,1H3
InChIKeyVRUVMEYYIHPBMO-UHFFFAOYSA-N
XLogP2.05
TPSA42.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-isocyanoquinolizin-4-one?
The IUPAC name of 2-acetyl-7-isocyanoquinolizin-4-one (CID 21364097) is 2-acetyl-7-isocyanoquinolizin-4-one.
What is the SMILES notation for 2-acetyl-7-isocyanoquinolizin-4-one?
The canonical SMILES for 2-acetyl-7-isocyanoquinolizin-4-one is [C-]#[N+]c1ccc2cc(C(C)=O)cc(=O)n2c1.
What is the InChIKey of 2-acetyl-7-isocyanoquinolizin-4-one?
The InChIKey is VRUVMEYYIHPBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c1-8(15)9-5-11-4-3-10(13-2)7-14(11)12(16)6-9/h3-7H,1H3.
What are the key properties of 2-acetyl-7-isocyanoquinolizin-4-one?
2-acetyl-7-isocyanoquinolizin-4-one has a molecular weight of 212.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-isocyanoquinolizin-4-one is sourced from PubChem (CID 21364097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).