2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde

C13H12N2O3 — CID 618520

IUPAC2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O3/c1-9-6-11(8-16)10(2)14(9)12-4-3-5-13(7-12)15(17)18/h3-8H,1-2H3
InChIKeyVPEWMYSPADRRBT-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.81
Rot. Bonds3

About 2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde

2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde (PubChem CID 618520) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde
PubChem CID618520
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O3/c1-9-6-11(8-16)10(2)14(9)12-4-3-5-13(7-12)15(17)18/h3-8H,1-2H3
InChIKeyVPEWMYSPADRRBT-UHFFFAOYSA-N
XLogP2.81
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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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Related Compounds

2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
1-[4-(Cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 2892691
2,5-dimethyl-1-[3-nitro-4-(pyrrolidin-1-yl)phenyl]-1H-pyrrole-3-carbaldehyde
CID 2894937
1-(2-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 818778
2-chloro-1-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]ethan-1-one
CID 2526861
2,5-dimethyl-1-[3-nitro-4-(1-piperidinyl)phenyl]-1H-pyrrole-3-carbaldehyde
CID 2892417
2,5-dimethyl-1-[4-(morpholin-4-yl)-3-nitrophenyl]-1H-pyrrole-3-carbaldehyde
CID 2893124
1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 2911354
1-(2-methyl-3-nitrophenyl)-1H-pyrrole-2-carbaldehyde
CID 1481981
2,5-Dimethyl-1-(2-methylphenyl)-1H-pyrrole-3-carbaldehyde
CID 877791
1-[4-Acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone
CID 804521
1-(4-(Diethylamino)phenyl)-2,5-dimethyl-1h-pyrrole-3-carbaldehyde
CID 2899008

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde (CID 618520) is 2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde?
The InChIKey is VPEWMYSPADRRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9-6-11(8-16)10(2)14(9)12-4-3-5-13(7-12)15(17)18/h3-8H,1-2H3.
What are the key properties of 2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde has a molecular weight of 244.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-nitrophenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 618520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).