2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde

C18H21N3O3 — CID 2892417

IUPAC2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O3/c1-13-10-15(12-22)14(2)20(13)16-6-7-17(18(11-16)21(23)24)19-8-4-3-5-9-19/h6-7,10-12H,3-5,8-9H2,1-2H3
InChIKeyPMYKNBWAXVYERX-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.81
Rot. Bonds4

About 2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde

2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde (PubChem CID 2892417) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde
PubChem CID2892417
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O3/c1-13-10-15(12-22)14(2)20(13)16-6-7-17(18(11-16)21(23)24)19-8-4-3-5-9-19/h6-7,10-12H,3-5,8-9H2,1-2H3
InChIKeyPMYKNBWAXVYERX-UHFFFAOYSA-N
XLogP3.81
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde (CID 2892417) is 2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde?
The InChIKey is PMYKNBWAXVYERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-10-15(12-22)14(2)20(13)16-6-7-17(18(11-16)21(23)24)19-8-4-3-5-9-19/h6-7,10-12H,3-5,8-9H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde has a molecular weight of 327.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 2892417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).