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

C17H19N3O3 — CID 2894937

IUPAC2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O3/c1-12-9-14(11-21)13(2)19(12)15-5-6-16(17(10-15)20(22)23)18-7-3-4-8-18/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeySXSFLAZCMCLLEC-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.42
Rot. Bonds4

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

2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde (PubChem CID 2894937) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde
PubChem CID2894937
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O3/c1-12-9-14(11-21)13(2)19(12)15-5-6-16(17(10-15)20(22)23)18-7-3-4-8-18/h5-6,9-11H,3-4,7-8H2,1-2H3
InChIKeySXSFLAZCMCLLEC-UHFFFAOYSA-N
XLogP3.42
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.42
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-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde (CID 2894937) is 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde?
The InChIKey is SXSFLAZCMCLLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-9-14(11-21)13(2)19(12)15-5-6-16(17(10-15)20(22)23)18-7-3-4-8-18/h5-6,9-11H,3-4,7-8H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde has a molecular weight of 313.36 g/mol, XLogP of 3.42, 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-pyrrolidin-1-ylphenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 2894937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).