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

C11H8N2O3 — CID 13250027

IUPAC1-(3-nitrophenyl)pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C11H8N2O3/c14-8-9-4-5-12(7-9)10-2-1-3-11(6-10)13(15)16/h1-8H
InChIKeyOMLBIAWGPZLNKS-UHFFFAOYSA-N
MW216.20 g/mol
LogP2.20
Rot. Bonds3

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

1-(3-nitrophenyl)pyrrole-3-carbaldehyde (PubChem CID 13250027) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 1-(3-nitrophenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-nitrophenyl)pyrrole-3-carbaldehyde
PubChem CID13250027
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name1-(3-nitrophenyl)pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C11H8N2O3/c14-8-9-4-5-12(7-9)10-2-1-3-11(6-10)13(15)16/h1-8H
InChIKeyOMLBIAWGPZLNKS-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'}

Analyze 1-(3-nitrophenyl)pyrrole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 175409039
CID 175409039
4-hydroxybenzaldehyde;3-nitrobenzaldehyde
CID 157352105
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
4-formylbenzoic acid;3-nitrobenzaldehyde
CID 87574324
4-fluoro-1-(3-nitrophenyl)pyrazole
CID 134957783
1-(3-nitrophenyl)-3-phenylimidazol-2-one
CID 102084905
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
N-methyl-1-(3-nitrophenyl)methanimine oxide
CID 4640980
benzoic acid;3-nitrobenzaldehyde
CID 174639246
2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 1-(3-nitrophenyl)pyrrole-3-carbaldehyde (CID 13250027) is 1-(3-nitrophenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(3-nitrophenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1-(3-nitrophenyl)pyrrole-3-carbaldehyde is O=Cc1ccn(-c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3-nitrophenyl)pyrrole-3-carbaldehyde?
The InChIKey is OMLBIAWGPZLNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c14-8-9-4-5-12(7-9)10-2-1-3-11(6-10)13(15)16/h1-8H.
What are the key properties of 1-(3-nitrophenyl)pyrrole-3-carbaldehyde?
1-(3-nitrophenyl)pyrrole-3-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-3-carbaldehyde is sourced from PubChem (CID 13250027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).