1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one

C13H8N4O — CID 123654730

IUPAC1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one
SMILES[C-]#[N+]c1ccc(-n2c(=O)[nH]c3cnccc32)cc1
InChIInChI=1S/C13H8N4O/c1-14-9-2-4-10(5-3-9)17-12-6-7-15-8-11(12)16-13(17)18/h2-8H,(H,16,18)
InChIKeyABJFZSCTVZDCSR-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.26
Rot. Bonds1

About 1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one

1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one (PubChem CID 123654730) has the molecular formula C13H8N4O and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one
PubChem CID123654730
Molecular FormulaC13H8N4O
Molecular Weight236.23 g/mol
Exact Mass236.07
IUPAC Name1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one
SMILES[C-]#[N+]c1ccc(-n2c(=O)[nH]c3cnccc32)cc1
InChIInChI=1S/C13H8N4O/c1-14-9-2-4-10(5-3-9)17-12-6-7-15-8-11(12)16-13(17)18/h2-8H,(H,16,18)
InChIKeyABJFZSCTVZDCSR-UHFFFAOYSA-N
XLogP2.26
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
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 1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one (CID 123654730) is 1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one is [C-]#[N+]c1ccc(-n2c(=O)[nH]c3cnccc32)cc1.
What is the InChIKey of 1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one?
The InChIKey is ABJFZSCTVZDCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O/c1-14-9-2-4-10(5-3-9)17-12-6-7-15-8-11(12)16-13(17)18/h2-8H,(H,16,18).
What are the key properties of 1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one?
1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one has a molecular weight of 236.23 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanophenyl)-3H-imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 123654730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).