9-(2-chloroethoxymethyl)-3,6-diiodocarbazole

C15H12ClI2NO — CID 3114922

IUPAC9-(2-chloroethoxymethyl)-3,6-diiodocarbazole
SMILESClCCOCn1c2ccc(I)cc2c2cc(I)ccc21
InChIInChI=1S/C15H12ClI2NO/c16-5-6-20-9-19-14-3-1-10(17)7-12(14)13-8-11(18)2-4-15(13)19/h1-4,7-8H,5-6,9H2
InChIKeyQOVAIBGWYSKUKK-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.22
Rot. Bonds4

About 9-(2-chloroethoxymethyl)-3,6-diiodocarbazole

9-(2-chloroethoxymethyl)-3,6-diiodocarbazole (PubChem CID 3114922) has the molecular formula C15H12ClI2NO and a molecular weight of 511.53 g/mol. Its IUPAC name is 9-(2-chloroethoxymethyl)-3,6-diiodocarbazole.

Molecular Properties

Compound Name9-(2-chloroethoxymethyl)-3,6-diiodocarbazole
PubChem CID3114922
Molecular FormulaC15H12ClI2NO
Molecular Weight511.53 g/mol
Exact Mass510.87
IUPAC Name9-(2-chloroethoxymethyl)-3,6-diiodocarbazole
SMILESClCCOCn1c2ccc(I)cc2c2cc(I)ccc21
InChIInChI=1S/C15H12ClI2NO/c16-5-6-20-9-19-14-3-1-10(17)7-12(14)13-8-11(18)2-4-15(13)19/h1-4,7-8H,5-6,9H2
InChIKeyQOVAIBGWYSKUKK-UHFFFAOYSA-N
XLogP5.22
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chloroethoxymethyl)-3,6-diiodocarbazole?
The IUPAC name of 9-(2-chloroethoxymethyl)-3,6-diiodocarbazole (CID 3114922) is 9-(2-chloroethoxymethyl)-3,6-diiodocarbazole.
What is the SMILES notation for 9-(2-chloroethoxymethyl)-3,6-diiodocarbazole?
The canonical SMILES for 9-(2-chloroethoxymethyl)-3,6-diiodocarbazole is ClCCOCn1c2ccc(I)cc2c2cc(I)ccc21.
What is the InChIKey of 9-(2-chloroethoxymethyl)-3,6-diiodocarbazole?
The InChIKey is QOVAIBGWYSKUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClI2NO/c16-5-6-20-9-19-14-3-1-10(17)7-12(14)13-8-11(18)2-4-15(13)19/h1-4,7-8H,5-6,9H2.
What are the key properties of 9-(2-chloroethoxymethyl)-3,6-diiodocarbazole?
9-(2-chloroethoxymethyl)-3,6-diiodocarbazole has a molecular weight of 511.53 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloroethoxymethyl)-3,6-diiodocarbazole is sourced from PubChem (CID 3114922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).