(4,6-dichloro-1H-indol-5-yl) hydrogen carbonate

C9H5Cl2NO3 — CID 122668568

IUPAC(4,6-dichloro-1H-indol-5-yl) hydrogen carbonate
SMILESO=C(O)Oc1c(Cl)cc2[nH]ccc2c1Cl
InChIInChI=1S/C9H5Cl2NO3/c10-5-3-6-4(1-2-12-6)7(11)8(5)15-9(13)14/h1-3,12H,(H,13,14)
InChIKeyFEHVKXFPOBBUHI-UHFFFAOYSA-N
MW246.05 g/mol
LogP3.53
Rot. Bonds1

About (4,6-dichloro-1H-indol-5-yl) hydrogen carbonate

(4,6-dichloro-1H-indol-5-yl) hydrogen carbonate (PubChem CID 122668568) has the molecular formula C9H5Cl2NO3 and a molecular weight of 246.05 g/mol. Its IUPAC name is (4,6-dichloro-1H-indol-5-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4,6-dichloro-1H-indol-5-yl) hydrogen carbonate
PubChem CID122668568
Molecular FormulaC9H5Cl2NO3
Molecular Weight246.05 g/mol
Exact Mass244.96
IUPAC Name(4,6-dichloro-1H-indol-5-yl) hydrogen carbonate
SMILESO=C(O)Oc1c(Cl)cc2[nH]ccc2c1Cl
InChIInChI=1S/C9H5Cl2NO3/c10-5-3-6-4(1-2-12-6)7(11)8(5)15-9(13)14/h1-3,12H,(H,13,14)
InChIKeyFEHVKXFPOBBUHI-UHFFFAOYSA-N
XLogP3.53
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,6-dichloro-1H-indol-5-yl) hydrogen carbonate?
The IUPAC name of (4,6-dichloro-1H-indol-5-yl) hydrogen carbonate (CID 122668568) is (4,6-dichloro-1H-indol-5-yl) hydrogen carbonate.
What is the SMILES notation for (4,6-dichloro-1H-indol-5-yl) hydrogen carbonate?
The canonical SMILES for (4,6-dichloro-1H-indol-5-yl) hydrogen carbonate is O=C(O)Oc1c(Cl)cc2[nH]ccc2c1Cl.
What is the InChIKey of (4,6-dichloro-1H-indol-5-yl) hydrogen carbonate?
The InChIKey is FEHVKXFPOBBUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO3/c10-5-3-6-4(1-2-12-6)7(11)8(5)15-9(13)14/h1-3,12H,(H,13,14).
What are the key properties of (4,6-dichloro-1H-indol-5-yl) hydrogen carbonate?
(4,6-dichloro-1H-indol-5-yl) hydrogen carbonate has a molecular weight of 246.05 g/mol, XLogP of 3.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dichloro-1H-indol-5-yl) hydrogen carbonate is sourced from PubChem (CID 122668568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).