1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one

C17H11BrN2O2 — CID 10546089

IUPAC1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2c(Cn3ccnc3)ccc(Br)c12
InChIInChI=1S/C17H11BrN2O2/c18-13-6-5-11(9-20-8-7-19-10-20)17-15(13)16(21)12-3-1-2-4-14(12)22-17/h1-8,10H,9H2
InChIKeyDPCAMTPMSZHJLT-UHFFFAOYSA-N
MW355.19 g/mol
LogP3.95
Rot. Bonds2

About 1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one

1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one (PubChem CID 10546089) has the molecular formula C17H11BrN2O2 and a molecular weight of 355.19 g/mol. Its IUPAC name is 1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one.

Molecular Properties

Compound Name1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one
PubChem CID10546089
Molecular FormulaC17H11BrN2O2
Molecular Weight355.19 g/mol
Exact Mass354.00
IUPAC Name1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one
SMILESO=c1c2ccccc2oc2c(Cn3ccnc3)ccc(Br)c12
InChIInChI=1S/C17H11BrN2O2/c18-13-6-5-11(9-20-8-7-19-10-20)17-15(13)16(21)12-3-1-2-4-14(12)22-17/h1-8,10H,9H2
InChIKeyDPCAMTPMSZHJLT-UHFFFAOYSA-N
XLogP3.95
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one?
The IUPAC name of 1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one (CID 10546089) is 1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one.
What is the SMILES notation for 1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one?
The canonical SMILES for 1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one is O=c1c2ccccc2oc2c(Cn3ccnc3)ccc(Br)c12.
What is the InChIKey of 1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one?
The InChIKey is DPCAMTPMSZHJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O2/c18-13-6-5-11(9-20-8-7-19-10-20)17-15(13)16(21)12-3-1-2-4-14(12)22-17/h1-8,10H,9H2.
What are the key properties of 1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one?
1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one has a molecular weight of 355.19 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(imidazol-1-ylmethyl)xanthen-9-one is sourced from PubChem (CID 10546089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).