5-isocyano-1,3-dihydroinden-2-one

C10H7NO — CID 58169635

IUPAC5-isocyano-1,3-dihydroinden-2-one
SMILES[C-]#[N+]c1ccc2c(c1)CC(=O)C2
InChIInChI=1S/C10H7NO/c1-11-9-3-2-7-5-10(12)6-8(7)4-9/h2-4H,5-6H2
InChIKeyRNVKRSIPCFXDOP-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.91
Rot. Bonds

About 5-isocyano-1,3-dihydroinden-2-one

5-isocyano-1,3-dihydroinden-2-one (PubChem CID 58169635) has the molecular formula C10H7NO and a molecular weight of 157.17 g/mol. Its IUPAC name is 5-isocyano-1,3-dihydroinden-2-one.

Molecular Properties

Compound Name5-isocyano-1,3-dihydroinden-2-one
PubChem CID58169635
Molecular FormulaC10H7NO
Molecular Weight157.17 g/mol
Exact Mass157.05
IUPAC Name5-isocyano-1,3-dihydroinden-2-one
SMILES[C-]#[N+]c1ccc2c(c1)CC(=O)C2
InChIInChI=1S/C10H7NO/c1-11-9-3-2-7-5-10(12)6-8(7)4-9/h2-4H,5-6H2
InChIKeyRNVKRSIPCFXDOP-UHFFFAOYSA-N
XLogP1.91
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.91
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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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-1,3-dihydroinden-2-one?
The IUPAC name of 5-isocyano-1,3-dihydroinden-2-one (CID 58169635) is 5-isocyano-1,3-dihydroinden-2-one.
What is the SMILES notation for 5-isocyano-1,3-dihydroinden-2-one?
The canonical SMILES for 5-isocyano-1,3-dihydroinden-2-one is [C-]#[N+]c1ccc2c(c1)CC(=O)C2.
What is the InChIKey of 5-isocyano-1,3-dihydroinden-2-one?
The InChIKey is RNVKRSIPCFXDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO/c1-11-9-3-2-7-5-10(12)6-8(7)4-9/h2-4H,5-6H2.
What are the key properties of 5-isocyano-1,3-dihydroinden-2-one?
5-isocyano-1,3-dihydroinden-2-one has a molecular weight of 157.17 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-1,3-dihydroinden-2-one is sourced from PubChem (CID 58169635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).