bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid

C17H17BrO4 — CID 90150805

IUPACbromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid
SMILESCBr.O=C(O)C1(CCO)c2ccccc2Oc2ccccc21
InChIInChI=1S/C16H14O4.CH3Br/c17-10-9-16(15(18)19)11-5-1-3-7-13(11)20-14-8-4-2-6-12(14)16;1-2/h1-8,17H,9-10H2,(H,18,19);1H3
InChIKeyMTTBPGQMAMRMGX-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.56
Rot. Bonds3

About bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid

bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid (PubChem CID 90150805) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid.

Molecular Properties

Compound Namebromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid
PubChem CID90150805
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Namebromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid
SMILESCBr.O=C(O)C1(CCO)c2ccccc2Oc2ccccc21
InChIInChI=1S/C16H14O4.CH3Br/c17-10-9-16(15(18)19)11-5-1-3-7-13(11)20-14-8-4-2-6-12(14)16;1-2/h1-8,17H,9-10H2,(H,18,19);1H3
InChIKeyMTTBPGQMAMRMGX-UHFFFAOYSA-N
XLogP3.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid?
The IUPAC name of bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid (CID 90150805) is bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid.
What is the SMILES notation for bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid?
The canonical SMILES for bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid is CBr.O=C(O)C1(CCO)c2ccccc2Oc2ccccc21.
What is the InChIKey of bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid?
The InChIKey is MTTBPGQMAMRMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4.CH3Br/c17-10-9-16(15(18)19)11-5-1-3-7-13(11)20-14-8-4-2-6-12(14)16;1-2/h1-8,17H,9-10H2,(H,18,19);1H3.
What are the key properties of bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid?
bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid has a molecular weight of 365.22 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;9-(2-hydroxyethyl)xanthene-9-carboxylic acid is sourced from PubChem (CID 90150805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).