6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one

C14H12N2O3 — CID 4838551

IUPAC6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(Cn3ccnc3)c2cc1O
InChIInChI=1S/C14H12N2O3/c1-9-4-13-11(6-12(9)17)10(5-14(18)19-13)7-16-3-2-15-8-16/h2-6,8,17H,7H2,1H3
InChIKeyZBGODVZFZBFQJW-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.05
Rot. Bonds2

About 6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one

6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one (PubChem CID 4838551) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one.

Molecular Properties

Compound Name6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one
PubChem CID4838551
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(Cn3ccnc3)c2cc1O
InChIInChI=1S/C14H12N2O3/c1-9-4-13-11(6-12(9)17)10(5-14(18)19-13)7-16-3-2-15-8-16/h2-6,8,17H,7H2,1H3
InChIKeyZBGODVZFZBFQJW-UHFFFAOYSA-N
XLogP2.05
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(imidazol-1-ylmethyl)-5,7-dimethylchromen-2-one
CID 4966037
7-(4-acetylphenoxy)-4-(imidazol-1-ylmethyl)chromen-2-one
CID 51355974
6-chloro-4-(3-imidazol-1-ylpropylsulfanylmethyl)-7-methylchromen-2-one
CID 166248231
7-(2-imidazol-1-ylethoxy)-4-methylchromen-2-one
CID 3074198
4-(imidazol-1-ylmethyl)-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
CID 51355432
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
(2S)-N-(3-imidazol-1-ylpropyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 40512472
3-(imidazol-1-ylmethyl)benzene-1,2-diol
CID 11159799
6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
CID 18136600
7-ethyl-4-hydroxy-6-methylchromen-2-one
CID 54732994
bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride
CID 139181553

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one?
The IUPAC name of 6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one (CID 4838551) is 6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one.
What is the SMILES notation for 6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one?
The canonical SMILES for 6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one is Cc1cc2oc(=O)cc(Cn3ccnc3)c2cc1O.
What is the InChIKey of 6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one?
The InChIKey is ZBGODVZFZBFQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-9-4-13-11(6-12(9)17)10(5-14(18)19-13)7-16-3-2-15-8-16/h2-6,8,17H,7H2,1H3.
What are the key properties of 6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one?
6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one has a molecular weight of 256.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one is sourced from PubChem (CID 4838551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).