4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid

C11H9N3O4 — CID 170484350

IUPAC4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cnc2[nH]cc([N+](=O)[O-])c2c1
InChIInChI=1S/C11H9N3O4/c15-10(16)3-1-2-7-4-8-9(14(17)18)6-13-11(8)12-5-7/h1-2,4-6H,3H2,(H,12,13)(H,15,16)
InChIKeyWPZKZKNLMXSIMB-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.96
Rot. Bonds4

About 4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid

4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid (PubChem CID 170484350) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid
PubChem CID170484350
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cnc2[nH]cc([N+](=O)[O-])c2c1
InChIInChI=1S/C11H9N3O4/c15-10(16)3-1-2-7-4-8-9(14(17)18)6-13-11(8)12-5-7/h1-2,4-6H,3H2,(H,12,13)(H,15,16)
InChIKeyWPZKZKNLMXSIMB-UHFFFAOYSA-N
XLogP1.96
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.96
H-Bond Donors ≤ 52
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 4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid?
The IUPAC name of 4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid (CID 170484350) is 4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid.
What is the SMILES notation for 4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid?
The canonical SMILES for 4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid is O=C(O)CC=Cc1cnc2[nH]cc([N+](=O)[O-])c2c1.
What is the InChIKey of 4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid?
The InChIKey is WPZKZKNLMXSIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-10(16)3-1-2-7-4-8-9(14(17)18)6-13-11(8)12-5-7/h1-2,4-6H,3H2,(H,12,13)(H,15,16).
What are the key properties of 4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid?
4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid has a molecular weight of 247.21 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid is sourced from PubChem (CID 170484350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).