9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one

C15H6N2O — CID 58480418

IUPAC9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one
SMILES[C-]#[N+]C1=C2C(=NC1=O)c1cccc3cccc2c13
InChIInChI=1S/C15H6N2O/c1-16-14-12-9-6-2-4-8-5-3-7-10(11(8)9)13(12)17-15(14)18/h2-7H
InChIKeyQNTJDVUKSAGKEK-UHFFFAOYSA-N
MW230.23 g/mol
LogP2.81
Rot. Bonds

About 9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one

9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one (PubChem CID 58480418) has the molecular formula C15H6N2O and a molecular weight of 230.23 g/mol. Its IUPAC name is 9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one.

Molecular Properties

Compound Name9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one
PubChem CID58480418
Molecular FormulaC15H6N2O
Molecular Weight230.23 g/mol
Exact Mass230.05
IUPAC Name9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one
SMILES[C-]#[N+]C1=C2C(=NC1=O)c1cccc3cccc2c13
InChIInChI=1S/C15H6N2O/c1-16-14-12-9-6-2-4-8-5-3-7-10(11(8)9)13(12)17-15(14)18/h2-7H
InChIKeyQNTJDVUKSAGKEK-UHFFFAOYSA-N
XLogP2.81
TPSA33.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-oxo-8H-acenaphtho[1,2-b]pyrrole-9-carbonitrile
CID 54582410
9-[Butyl(methyl)amino]acenaphthyleno[2,1-b]pyrrol-8-one
CID 56651940
Acenaphthyleno[2,1-b]pyrrol-8-one
CID 67437408
3-Ethyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
CID 70886518
3-Methyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carbonitrile
CID 143988890
9-Methylacenaphthyleno[2,1-b]pyrrol-8-one
CID 144319562
9-Aminoacenaphthyleno[2,1-b]pyrrol-8-one
CID 144319541

Frequently Asked Questions

What is the IUPAC name of 9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one?
The IUPAC name of 9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one (CID 58480418) is 9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one.
What is the SMILES notation for 9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one?
The canonical SMILES for 9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one is [C-]#[N+]C1=C2C(=NC1=O)c1cccc3cccc2c13.
What is the InChIKey of 9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one?
The InChIKey is QNTJDVUKSAGKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6N2O/c1-16-14-12-9-6-2-4-8-5-3-7-10(11(8)9)13(12)17-15(14)18/h2-7H.
What are the key properties of 9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one?
9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one has a molecular weight of 230.23 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-isocyanoacenaphthyleno[2,1-b]pyrrol-8-one is sourced from PubChem (CID 58480418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).