(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate

C8H6ClN3O2 — CID 175391111

IUPAC(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate
SMILESNC(=O)Oc1c[nH]c2ccc(Cl)nc12
InChIInChI=1S/C8H6ClN3O2/c9-6-2-1-4-7(12-6)5(3-11-4)14-8(10)13/h1-3,11H,(H2,10,13)
InChIKeyDBPGORFWDVPGSL-UHFFFAOYSA-N
MW211.61 g/mol
LogP1.67
Rot. Bonds1

About (5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate

(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate (PubChem CID 175391111) has the molecular formula C8H6ClN3O2 and a molecular weight of 211.61 g/mol. Its IUPAC name is (5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate.

Molecular Properties

Compound Name(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate
PubChem CID175391111
Molecular FormulaC8H6ClN3O2
Molecular Weight211.61 g/mol
Exact Mass211.01
IUPAC Name(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate
SMILESNC(=O)Oc1c[nH]c2ccc(Cl)nc12
InChIInChI=1S/C8H6ClN3O2/c9-6-2-1-4-7(12-6)5(3-11-4)14-8(10)13/h1-3,11H,(H2,10,13)
InChIKeyDBPGORFWDVPGSL-UHFFFAOYSA-N
XLogP1.67
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate?
The IUPAC name of (5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate (CID 175391111) is (5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate.
What is the SMILES notation for (5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate?
The canonical SMILES for (5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate is NC(=O)Oc1c[nH]c2ccc(Cl)nc12.
What is the InChIKey of (5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate?
The InChIKey is DBPGORFWDVPGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2/c9-6-2-1-4-7(12-6)5(3-11-4)14-8(10)13/h1-3,11H,(H2,10,13).
What are the key properties of (5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate?
(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate has a molecular weight of 211.61 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate is sourced from PubChem (CID 175391111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).