(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C15H9F2N3O3 — CID 59569621

IUPAC(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCc1cnc2[nH]cc(C(=O)c3c(F)ccc([N+](=O)[O-])c3F)c2c1
InChIInChI=1S/C15H9F2N3O3/c1-7-4-8-9(6-19-15(8)18-5-7)14(21)12-10(16)2-3-11(13(12)17)20(22)23/h2-6H,1H3,(H,18,19)
InChIKeySTWIGIGNPIAVPQ-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.29
Rot. Bonds3

About (2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 59569621) has the molecular formula C15H9F2N3O3 and a molecular weight of 317.25 g/mol. Its IUPAC name is (2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID59569621
Molecular FormulaC15H9F2N3O3
Molecular Weight317.25 g/mol
Exact Mass317.06
IUPAC Name(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCc1cnc2[nH]cc(C(=O)c3c(F)ccc([N+](=O)[O-])c3F)c2c1
InChIInChI=1S/C15H9F2N3O3/c1-7-4-8-9(6-19-15(8)18-5-7)14(21)12-10(16)2-3-11(13(12)17)20(22)23/h2-6H,1H3,(H,18,19)
InChIKeySTWIGIGNPIAVPQ-UHFFFAOYSA-N
XLogP3.29
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of (2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 59569621) is (2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for (2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for (2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is Cc1cnc2[nH]cc(C(=O)c3c(F)ccc([N+](=O)[O-])c3F)c2c1.
What is the InChIKey of (2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is STWIGIGNPIAVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3O3/c1-7-4-8-9(6-19-15(8)18-5-7)14(21)12-10(16)2-3-11(13(12)17)20(22)23/h2-6H,1H3,(H,18,19).
What are the key properties of (2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
(2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 317.25 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-nitrophenyl)-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 59569621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).