1-(3-nitrophenyl)pyrrole-2-carbaldehyde

C11H8N2O3 — CID 612176

IUPAC1-(3-nitrophenyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O3/c14-8-11-5-2-6-12(11)9-3-1-4-10(7-9)13(15)16/h1-8H
InChIKeyPMFWIANLJTWYNH-UHFFFAOYSA-N
MW216.20 g/mol
LogP2.20
Rot. Bonds3

About 1-(3-nitrophenyl)pyrrole-2-carbaldehyde

1-(3-nitrophenyl)pyrrole-2-carbaldehyde (PubChem CID 612176) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 1-(3-nitrophenyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(3-nitrophenyl)pyrrole-2-carbaldehyde
PubChem CID612176
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name1-(3-nitrophenyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O3/c14-8-11-5-2-6-12(11)9-3-1-4-10(7-9)13(15)16/h1-8H
InChIKeyPMFWIANLJTWYNH-UHFFFAOYSA-N
XLogP2.20
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 1-(3-nitrophenyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(3-nitrophenyl)pyrrole-2-carbaldehyde (CID 612176) is 1-(3-nitrophenyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(3-nitrophenyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(3-nitrophenyl)pyrrole-2-carbaldehyde is O=Cc1cccn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)pyrrole-2-carbaldehyde?
The InChIKey is PMFWIANLJTWYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c14-8-11-5-2-6-12(11)9-3-1-4-10(7-9)13(15)16/h1-8H.
What are the key properties of 1-(3-nitrophenyl)pyrrole-2-carbaldehyde?
1-(3-nitrophenyl)pyrrole-2-carbaldehyde has a molecular weight of 216.20 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 612176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).