anthracen-9-ylmethyl 2-bromo-2-methylpropanoate

C19H17BrO2 — CID 71362067

IUPACanthracen-9-ylmethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H17BrO2/c1-19(2,20)18(21)22-12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-11H,12H2,1-2H3
InChIKeyYMSUJJVHLSSLAI-UHFFFAOYSA-N
MW357.25 g/mol
LogP5.21
Rot. Bonds3

About anthracen-9-ylmethyl 2-bromo-2-methylpropanoate

anthracen-9-ylmethyl 2-bromo-2-methylpropanoate (PubChem CID 71362067) has the molecular formula C19H17BrO2 and a molecular weight of 357.25 g/mol. Its IUPAC name is anthracen-9-ylmethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Nameanthracen-9-ylmethyl 2-bromo-2-methylpropanoate
PubChem CID71362067
Molecular FormulaC19H17BrO2
Molecular Weight357.25 g/mol
Exact Mass356.04
IUPAC Nameanthracen-9-ylmethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C19H17BrO2/c1-19(2,20)18(21)22-12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-11H,12H2,1-2H3
InChIKeyYMSUJJVHLSSLAI-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.25
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl 2-bromo-2-methylpropanoate?
The IUPAC name of anthracen-9-ylmethyl 2-bromo-2-methylpropanoate (CID 71362067) is anthracen-9-ylmethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for anthracen-9-ylmethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for anthracen-9-ylmethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCc1c2ccccc2cc2ccccc12.
What is the InChIKey of anthracen-9-ylmethyl 2-bromo-2-methylpropanoate?
The InChIKey is YMSUJJVHLSSLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO2/c1-19(2,20)18(21)22-12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-11H,12H2,1-2H3.
What are the key properties of anthracen-9-ylmethyl 2-bromo-2-methylpropanoate?
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate has a molecular weight of 357.25 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylmethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 71362067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).