1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide

C21H25BrO4 — CID 174610648

IUPAC1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide
SMILESBr.CC1(C(=O)O)c2ccccc2Oc2ccccc21.CCC(O)C1CC1
InChIInChI=1S/C15H12O3.C6H12O.BrH/c1-15(14(16)17)10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)15;1-2-6(7)5-3-4-5;/h2-9H,1H3,(H,16,17);5-7H,2-4H2,1H3;1H
InChIKeyTWQJYWGNRWGPJI-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.93
Rot. Bonds3

About 1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide

1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide (PubChem CID 174610648) has the molecular formula C21H25BrO4 and a molecular weight of 421.33 g/mol. Its IUPAC name is 1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide
PubChem CID174610648
Molecular FormulaC21H25BrO4
Molecular Weight421.33 g/mol
Exact Mass420.09
IUPAC Name1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide
SMILESBr.CC1(C(=O)O)c2ccccc2Oc2ccccc21.CCC(O)C1CC1
InChIInChI=1S/C15H12O3.C6H12O.BrH/c1-15(14(16)17)10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)15;1-2-6(7)5-3-4-5;/h2-9H,1H3,(H,16,17);5-7H,2-4H2,1H3;1H
InChIKeyTWQJYWGNRWGPJI-UHFFFAOYSA-N
XLogP4.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide?
The IUPAC name of 1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide (CID 174610648) is 1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide.
What is the SMILES notation for 1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide?
The canonical SMILES for 1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide is Br.CC1(C(=O)O)c2ccccc2Oc2ccccc21.CCC(O)C1CC1.
What is the InChIKey of 1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide?
The InChIKey is TWQJYWGNRWGPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3.C6H12O.BrH/c1-15(14(16)17)10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)15;1-2-6(7)5-3-4-5;/h2-9H,1H3,(H,16,17);5-7H,2-4H2,1H3;1H.
What are the key properties of 1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide?
1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide has a molecular weight of 421.33 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylpropan-1-ol;9-methylxanthene-9-carboxylic acid;hydrobromide is sourced from PubChem (CID 174610648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).