4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one

C15H14N2O2 — CID 666997

IUPAC4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(Cn3ccnc3)c2cc1C
InChIInChI=1S/C15H14N2O2/c1-10-5-13-12(8-17-4-3-16-9-17)7-15(18)19-14(13)6-11(10)2/h3-7,9H,8H2,1-2H3
InChIKeyHDPFRGSCSFYTGD-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.65
Rot. Bonds2

About 4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one

4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one (PubChem CID 666997) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one
PubChem CID666997
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(Cn3ccnc3)c2cc1C
InChIInChI=1S/C15H14N2O2/c1-10-5-13-12(8-17-4-3-16-9-17)7-15(18)19-14(13)6-11(10)2/h3-7,9H,8H2,1-2H3
InChIKeyHDPFRGSCSFYTGD-UHFFFAOYSA-N
XLogP2.65
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one?
The IUPAC name of 4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one (CID 666997) is 4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(Cn3ccnc3)c2cc1C.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one?
The InChIKey is HDPFRGSCSFYTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-10-5-13-12(8-17-4-3-16-9-17)7-15(18)19-14(13)6-11(10)2/h3-7,9H,8H2,1-2H3.
What are the key properties of 4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one?
4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one has a molecular weight of 254.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-6,7-dimethylchromen-2-one is sourced from PubChem (CID 666997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).