(6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone

C14H9BrN2O — CID 15013893

IUPAC(6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)n1ccc2ccc(Br)nc21
InChIInChI=1S/C14H9BrN2O/c15-12-7-6-10-8-9-17(13(10)16-12)14(18)11-4-2-1-3-5-11/h1-9H
InChIKeyKYNMLVATSZKHBD-UHFFFAOYSA-N
MW301.14 g/mol
LogP3.49
Rot. Bonds1

About (6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone

(6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone (PubChem CID 15013893) has the molecular formula C14H9BrN2O and a molecular weight of 301.14 g/mol. Its IUPAC name is (6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone
PubChem CID15013893
Molecular FormulaC14H9BrN2O
Molecular Weight301.14 g/mol
Exact Mass299.99
IUPAC Name(6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)n1ccc2ccc(Br)nc21
InChIInChI=1S/C14H9BrN2O/c15-12-7-6-10-8-9-17(13(10)16-12)14(18)11-4-2-1-3-5-11/h1-9H
InChIKeyKYNMLVATSZKHBD-UHFFFAOYSA-N
XLogP3.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 53.49
H-Bond Donors ≤ 50
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 (6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone?
The IUPAC name of (6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone (CID 15013893) is (6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone.
What is the SMILES notation for (6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone?
The canonical SMILES for (6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone is O=C(c1ccccc1)n1ccc2ccc(Br)nc21.
What is the InChIKey of (6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone?
The InChIKey is KYNMLVATSZKHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O/c15-12-7-6-10-8-9-17(13(10)16-12)14(18)11-4-2-1-3-5-11/h1-9H.
What are the key properties of (6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone?
(6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone has a molecular weight of 301.14 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrrolo[2,3-b]pyridin-1-yl)-phenylmethanone is sourced from PubChem (CID 15013893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).