3-carbonobromidoyl-5-methylbenzoyl chloride

C9H6BrClO2 — CID 139916405

IUPAC3-carbonobromidoyl-5-methylbenzoyl chloride
SMILESCc1cc(C(=O)Cl)cc(C(=O)Br)c1
InChIInChI=1S/C9H6BrClO2/c1-5-2-6(8(10)12)4-7(3-5)9(11)13/h2-4H,1H3
InChIKeyINHVREZRGKLKPF-UHFFFAOYSA-N
MW261.50 g/mol
LogP2.91
Rot. Bonds2

About 3-carbonobromidoyl-5-methylbenzoyl chloride

3-carbonobromidoyl-5-methylbenzoyl chloride (PubChem CID 139916405) has the molecular formula C9H6BrClO2 and a molecular weight of 261.50 g/mol. Its IUPAC name is 3-carbonobromidoyl-5-methylbenzoyl chloride.

Molecular Properties

Compound Name3-carbonobromidoyl-5-methylbenzoyl chloride
PubChem CID139916405
Molecular FormulaC9H6BrClO2
Molecular Weight261.50 g/mol
Exact Mass259.92
IUPAC Name3-carbonobromidoyl-5-methylbenzoyl chloride
SMILESCc1cc(C(=O)Cl)cc(C(=O)Br)c1
InChIInChI=1S/C9H6BrClO2/c1-5-2-6(8(10)12)4-7(3-5)9(11)13/h2-4H,1H3
InChIKeyINHVREZRGKLKPF-UHFFFAOYSA-N
XLogP2.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carbonobromidoyl-5-methylbenzoyl chloride?
The IUPAC name of 3-carbonobromidoyl-5-methylbenzoyl chloride (CID 139916405) is 3-carbonobromidoyl-5-methylbenzoyl chloride.
What is the SMILES notation for 3-carbonobromidoyl-5-methylbenzoyl chloride?
The canonical SMILES for 3-carbonobromidoyl-5-methylbenzoyl chloride is Cc1cc(C(=O)Cl)cc(C(=O)Br)c1.
What is the InChIKey of 3-carbonobromidoyl-5-methylbenzoyl chloride?
The InChIKey is INHVREZRGKLKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClO2/c1-5-2-6(8(10)12)4-7(3-5)9(11)13/h2-4H,1H3.
What are the key properties of 3-carbonobromidoyl-5-methylbenzoyl chloride?
3-carbonobromidoyl-5-methylbenzoyl chloride has a molecular weight of 261.50 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonobromidoyl-5-methylbenzoyl chloride is sourced from PubChem (CID 139916405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).