3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium

C14H10Cl2N2O3 — CID 86614211

IUPAC3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium
SMILESO=C(O)c1cccc(Cl)c1.[O-][NH+]1C=Cc2c(Cl)ccnc21
InChIInChI=1S/C7H5ClN2O.C7H5ClO2/c8-6-1-3-9-7-5(6)2-4-10(7)11;8-6-3-1-2-5(4-6)7(9)10/h1-4,10H;1-4H,(H,9,10)
InChIKeyDPRQMXLWGFXJRD-UHFFFAOYSA-N
MW325.15 g/mol
LogP2.77
Rot. Bonds1

About 3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium

3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium (PubChem CID 86614211) has the molecular formula C14H10Cl2N2O3 and a molecular weight of 325.15 g/mol. Its IUPAC name is 3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium.

Molecular Properties

Compound Name3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium
PubChem CID86614211
Molecular FormulaC14H10Cl2N2O3
Molecular Weight325.15 g/mol
Exact Mass324.01
IUPAC Name3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium
SMILESO=C(O)c1cccc(Cl)c1.[O-][NH+]1C=Cc2c(Cl)ccnc21
InChIInChI=1S/C7H5ClN2O.C7H5ClO2/c8-6-1-3-9-7-5(6)2-4-10(7)11;8-6-3-1-2-5(4-6)7(9)10/h1-4,10H;1-4H,(H,9,10)
InChIKeyDPRQMXLWGFXJRD-UHFFFAOYSA-N
XLogP2.77
TPSA77.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium?
The IUPAC name of 3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium (CID 86614211) is 3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium.
What is the SMILES notation for 3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium?
The canonical SMILES for 3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium is O=C(O)c1cccc(Cl)c1.[O-][NH+]1C=Cc2c(Cl)ccnc21.
What is the InChIKey of 3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium?
The InChIKey is DPRQMXLWGFXJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O.C7H5ClO2/c8-6-1-3-9-7-5(6)2-4-10(7)11;8-6-3-1-2-5(4-6)7(9)10/h1-4,10H;1-4H,(H,9,10).
What are the key properties of 3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium?
3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium has a molecular weight of 325.15 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzoic acid;4-chloro-1-oxido-1H-pyrrolo[2,3-b]pyridin-1-ium is sourced from PubChem (CID 86614211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).