4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane

C16H15Cl2IO4 — CID 160911863

IUPAC4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane
SMILESCI.Cc1cc(Cl)ccc1C(=O)O.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO2.C7H5ClO2.CH3I/c1-5-4-6(9)2-3-7(5)8(10)11;8-6-3-1-5(2-4-6)7(9)10;1-2/h2-4H,1H3,(H,10,11);1-4H,(H,9,10);1H3
InChIKeySQWWHAVJWJEMPI-UHFFFAOYSA-N
MW469.10 g/mol
LogP5.44
Rot. Bonds2

About 4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane

4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane (PubChem CID 160911863) has the molecular formula C16H15Cl2IO4 and a molecular weight of 469.10 g/mol. Its IUPAC name is 4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane.

Molecular Properties

Compound Name4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane
PubChem CID160911863
Molecular FormulaC16H15Cl2IO4
Molecular Weight469.10 g/mol
Exact Mass467.94
IUPAC Name4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane
SMILESCI.Cc1cc(Cl)ccc1C(=O)O.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO2.C7H5ClO2.CH3I/c1-5-4-6(9)2-3-7(5)8(10)11;8-6-3-1-5(2-4-6)7(9)10;1-2/h2-4H,1H3,(H,10,11);1-4H,(H,9,10);1H3
InChIKeySQWWHAVJWJEMPI-UHFFFAOYSA-N
XLogP5.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.10
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane?
The IUPAC name of 4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane (CID 160911863) is 4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane.
What is the SMILES notation for 4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane?
The canonical SMILES for 4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane is CI.Cc1cc(Cl)ccc1C(=O)O.O=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane?
The InChIKey is SQWWHAVJWJEMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2.C7H5ClO2.CH3I/c1-5-4-6(9)2-3-7(5)8(10)11;8-6-3-1-5(2-4-6)7(9)10;1-2/h2-4H,1H3,(H,10,11);1-4H,(H,9,10);1H3.
What are the key properties of 4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane?
4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane has a molecular weight of 469.10 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane is sourced from PubChem (CID 160911863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).