1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile

C18H11N3O2 — CID 10828130

IUPAC1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile
SMILESN#Cc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C18H11N3O2/c19-9-12-5-6-13(10-21-8-7-20-11-21)16-17(22)14-3-1-2-4-15(14)23-18(12)16/h1-8,11H,10H2
InChIKeyILCZWQUJENBNHZ-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.06
Rot. Bonds2

About 1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile

1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile (PubChem CID 10828130) has the molecular formula C18H11N3O2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile.

Molecular Properties

Compound Name1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile
PubChem CID10828130
Molecular FormulaC18H11N3O2
Molecular Weight301.31 g/mol
Exact Mass301.09
IUPAC Name1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile
SMILESN#Cc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C18H11N3O2/c19-9-12-5-6-13(10-21-8-7-20-11-21)16-17(22)14-3-1-2-4-15(14)23-18(12)16/h1-8,11H,10H2
InChIKeyILCZWQUJENBNHZ-UHFFFAOYSA-N
XLogP3.06
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-1-imidazol-1-ylmethyl-xanthen-9-one
CID 10473365
1-Bromo-4-imidazol-1-ylmethyl-xanthen-9-one
CID 10546089
7-((1H-imidazol-1-yl)methyl)-4H-chromen-4-one
CID 10585323
3-((1H-imidazol-1-yl)methyl)-9H-xanthen-9-one
CID 10588478
4-[(R)-1H-imidazol-1-yl(4-oxo-4H-chromen-3-yl)methyl]benzonitrile
CID 11544414
4-[(S)-1H-imidazol-1-yl(4-oxo-4H-chromen-3-yl)methyl]benzonitrile
CID 11573432
3-(Imidazolylmethyl)flavone
CID 11847316
4-(3-((1H-imidazol-1-yl)methyl)-4-oxo-4H-chromen-2-yl)benzonitrile
CID 11847319
4-Imidazol-1-ylmethylxanthen-9-one
CID 46867542
2-Imidazol-1-ylmethylxanthen-9-one
CID 46867544
1-Imidazol-1-ylmethylxanthen-9-one
CID 46867545
4-Chloro-1-(imidazol-1-ylmethyl)xanthen-9-one
CID 71574941

Frequently Asked Questions

What is the IUPAC name of 1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile?
The IUPAC name of 1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile (CID 10828130) is 1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile.
What is the SMILES notation for 1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile?
The canonical SMILES for 1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile is N#Cc1ccc(Cn2ccnc2)c2c(=O)c3ccccc3oc12.
What is the InChIKey of 1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile?
The InChIKey is ILCZWQUJENBNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2/c19-9-12-5-6-13(10-21-8-7-20-11-21)16-17(22)14-3-1-2-4-15(14)23-18(12)16/h1-8,11H,10H2.
What are the key properties of 1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile?
1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile has a molecular weight of 301.31 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazol-1-ylmethyl)-9-oxoxanthene-4-carbonitrile is sourced from PubChem (CID 10828130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).