3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one

C17H11IN2O2 — CID 17078675

IUPAC3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one
SMILESCc1cc(I)cc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12
InChIInChI=1S/C17H11IN2O2/c1-9-6-11(18)7-10-8-12(17(21)22-15(9)10)16-19-13-4-2-3-5-14(13)20-16/h2-8H,1H3,(H,19,20)
InChIKeyMRLXJXCYQJNNNQ-UHFFFAOYSA-N
MW402.19 g/mol
LogP4.25
Rot. Bonds1

About 3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one

3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one (PubChem CID 17078675) has the molecular formula C17H11IN2O2 and a molecular weight of 402.19 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one
PubChem CID17078675
Molecular FormulaC17H11IN2O2
Molecular Weight402.19 g/mol
Exact Mass401.99
IUPAC Name3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one
SMILESCc1cc(I)cc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12
InChIInChI=1S/C17H11IN2O2/c1-9-6-11(18)7-10-8-12(17(21)22-15(9)10)16-19-13-4-2-3-5-14(13)20-16/h2-8H,1H3,(H,19,20)
InChIKeyMRLXJXCYQJNNNQ-UHFFFAOYSA-N
XLogP4.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one (CID 17078675) is 3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one is Cc1cc(I)cc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one?
The InChIKey is MRLXJXCYQJNNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11IN2O2/c1-9-6-11(18)7-10-8-12(17(21)22-15(9)10)16-19-13-4-2-3-5-14(13)20-16/h2-8H,1H3,(H,19,20).
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one?
3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one has a molecular weight of 402.19 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-iodo-8-methylchromen-2-one is sourced from PubChem (CID 17078675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).