1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine

C15H18N2O2 — CID 101109083

IUPAC1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(/C=C/C=C/CN2CCCC2)cc1
InChIInChI=1S/C15H18N2O2/c18-17(19)15-9-7-14(8-10-15)6-2-1-3-11-16-12-4-5-13-16/h1-3,6-10H,4-5,11-13H2/b3-1+,6-2+
InChIKeyXKRLMRXDRXRRKB-DHWRHDBVSA-N
MW258.32 g/mol
LogP3.26
Rot. Bonds5

About 1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine

1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine (PubChem CID 101109083) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine.

Molecular Properties

Compound Name1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine
PubChem CID101109083
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(/C=C/C=C/CN2CCCC2)cc1
InChIInChI=1S/C15H18N2O2/c18-17(19)15-9-7-14(8-10-15)6-2-1-3-11-16-12-4-5-13-16/h1-3,6-10H,4-5,11-13H2/b3-1+,6-2+
InChIKeyXKRLMRXDRXRRKB-DHWRHDBVSA-N
XLogP3.26
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
(2Z,4E)-5-(4-nitrophenyl)penta-2,4-dienal
CID 92856070
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
4-(3-piperidin-1-ylprop-1-enyl)benzaldehyde
CID 54341299
(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile
CID 15061744
1-[(E)-3-bromoprop-1-enyl]-4-nitrobenzene
CID 10444388
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-phenyl-4-(5-phenylpenta-2,4-dienyl)piperazine
CID 57083687
2-[[5-(4-nitrophenyl)-4-[(E)-3-piperidin-1-ylprop-1-enyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 15498847
1-(4-nitrophenyl)-N-pyrrolidin-1-ylmethanimine
CID 71401110
(NE)-N-[1-(4-nitrophenyl)-2-pyrrolidin-1-ylethylidene]hydroxylamine
CID 10014947
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine?
The IUPAC name of 1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine (CID 101109083) is 1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine.
What is the SMILES notation for 1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine?
The canonical SMILES for 1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine is O=[N+]([O-])c1ccc(/C=C/C=C/CN2CCCC2)cc1.
What is the InChIKey of 1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine?
The InChIKey is XKRLMRXDRXRRKB-DHWRHDBVSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-17(19)15-9-7-14(8-10-15)6-2-1-3-11-16-12-4-5-13-16/h1-3,6-10H,4-5,11-13H2/b3-1+,6-2+.
What are the key properties of 1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine?
1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine has a molecular weight of 258.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienyl]pyrrolidine is sourced from PubChem (CID 101109083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).