2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde

C17H19N3O4 — CID 2893124

IUPAC2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-12-9-14(11-21)13(2)19(12)15-3-4-16(17(10-15)20(22)23)18-5-7-24-8-6-18/h3-4,9-11H,5-8H2,1-2H3
InChIKeyKJBJQLHGLGFLRC-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.65
Rot. Bonds4

About 2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde

2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde (PubChem CID 2893124) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde
PubChem CID2893124
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-12-9-14(11-21)13(2)19(12)15-3-4-16(17(10-15)20(22)23)18-5-7-24-8-6-18/h3-4,9-11H,5-8H2,1-2H3
InChIKeyKJBJQLHGLGFLRC-UHFFFAOYSA-N
XLogP2.65
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126139963
(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126134116
N-(4-chlorophenyl)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 3372383
3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979839
3-cyclopentyl-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4142550
(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126131920
2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole
CID 5013770
(5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 126130328
(E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 6140604
ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137126924
(3E)-3-[[2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126202137
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde (CID 2893124) is 2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde?
The InChIKey is KJBJQLHGLGFLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12-9-14(11-21)13(2)19(12)15-3-4-16(17(10-15)20(22)23)18-5-7-24-8-6-18/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde has a molecular weight of 329.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 2893124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).