8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile

C14H9N3O2 — CID 10562688

IUPAC8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile
SMILESN#Cc1ccc(Cn2ccnc2)c2occc(=O)c12
InChIInChI=1S/C14H9N3O2/c15-7-10-1-2-11(8-17-5-4-16-9-17)14-13(10)12(18)3-6-19-14/h1-6,9H,8H2
InChIKeyIWRXOKSEHSFWNH-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.91
Rot. Bonds2

About 8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile

8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile (PubChem CID 10562688) has the molecular formula C14H9N3O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile.

Molecular Properties

Compound Name8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile
PubChem CID10562688
Molecular FormulaC14H9N3O2
Molecular Weight251.25 g/mol
Exact Mass251.07
IUPAC Name8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile
SMILESN#Cc1ccc(Cn2ccnc2)c2occc(=O)c12
InChIInChI=1S/C14H9N3O2/c15-7-10-1-2-11(8-17-5-4-16-9-17)14-13(10)12(18)3-6-19-14/h1-6,9H,8H2
InChIKeyIWRXOKSEHSFWNH-UHFFFAOYSA-N
XLogP1.91
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
5-Bromo-8-imidazol-1-ylmethyl-chromen-4-one
CID 10566470
4-(Imidazol-1-ylmethyl)-2-pent-2-ynoxyxanthen-9-one
CID 156013925
4-Imidazol-1-ylmethyl-9-oxo-9H-xanthene-1-carbonitrile
CID 9972072
1-Imidazol-1-ylmethyl-9-oxo-9H-xanthene-4-carbonitrile
CID 10828130

Frequently Asked Questions

What is the IUPAC name of 8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile?
The IUPAC name of 8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile (CID 10562688) is 8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile.
What is the SMILES notation for 8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile?
The canonical SMILES for 8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile is N#Cc1ccc(Cn2ccnc2)c2occc(=O)c12.
What is the InChIKey of 8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile?
The InChIKey is IWRXOKSEHSFWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2/c15-7-10-1-2-11(8-17-5-4-16-9-17)14-13(10)12(18)3-6-19-14/h1-6,9H,8H2.
What are the key properties of 8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile?
8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile has a molecular weight of 251.25 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(imidazol-1-ylmethyl)-4-oxochromene-5-carbonitrile is sourced from PubChem (CID 10562688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).