CID 173229851

C7H11BrO2Tl — CID 173229851

IUPAC—
SMILESO=C(O)C1(Br)CCCCC1.[Tl]
InChIInChI=1S/C7H11BrO2.Tl/c8-7(6(9)10)4-2-1-3-5-7;/h1-5H2,(H,9,10);
InChIKeyNIVDDZRYLPVKRP-UHFFFAOYSA-N
MW411.45 g/mol
LogP1.79
Rot. Bonds1

About CID 173229851

CID 173229851 (PubChem CID 173229851) has the molecular formula C7H11BrO2Tl and a molecular weight of 411.45 g/mol.

Molecular Properties

Compound NameCID 173229851
PubChem CID173229851
Molecular FormulaC7H11BrO2Tl
Molecular Weight411.45 g/mol
Exact Mass410.97
IUPAC Name—
SMILESO=C(O)C1(Br)CCCCC1.[Tl]
InChIInChI=1S/C7H11BrO2.Tl/c8-7(6(9)10)4-2-1-3-5-7;/h1-5H2,(H,9,10);
InChIKeyNIVDDZRYLPVKRP-UHFFFAOYSA-N
XLogP1.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
1-bromo-4-methylcyclohexane-1-carboxylic acid
CID 139659784
(1-carboxycyclohexyl)azanium bromide
CID 110192622
cadmium;cyclohexane-1,1-dicarboxylic acid
CID 175391690
(1-carboxycyclopentyl)azanium
CID 5231727
alumane;cyclohexane-1,1-dicarboxylic acid
CID 175587551
cyclohexane-1,1-dicarboxylic acid;zinc
CID 134612672
1-aminocyclotridecane-1-carboxylic acid
CID 53441426

Frequently Asked Questions

What is the IUPAC name of CID 173229851?
The IUPAC name of CID 173229851 (CID 173229851) is not available.
What is the SMILES notation for CID 173229851?
The canonical SMILES for CID 173229851 is O=C(O)C1(Br)CCCCC1.[Tl].
What is the InChIKey of CID 173229851?
The InChIKey is NIVDDZRYLPVKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2.Tl/c8-7(6(9)10)4-2-1-3-5-7;/h1-5H2,(H,9,10);.
What are the key properties of CID 173229851?
CID 173229851 has a molecular weight of 411.45 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173229851 is sourced from PubChem (CID 173229851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).