1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine

C14H16N2O2 — CID 71395552

IUPAC1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine
SMILESO=[N+]([O-])C=CC(=CN1CCCC1)c1ccccc1
InChIInChI=1S/C14H16N2O2/c17-16(18)11-8-14(12-15-9-4-5-10-15)13-6-2-1-3-7-13/h1-3,6-8,11-12H,4-5,9-10H2
InChIKeyFDPVALSQMHIREJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.91
Rot. Bonds4

About 1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine

1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine (PubChem CID 71395552) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine
PubChem CID71395552
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine
SMILESO=[N+]([O-])C=CC(=CN1CCCC1)c1ccccc1
InChIInChI=1S/C14H16N2O2/c17-16(18)11-8-14(12-15-9-4-5-10-15)13-6-2-1-3-7-13/h1-3,6-8,11-12H,4-5,9-10H2
InChIKeyFDPVALSQMHIREJ-UHFFFAOYSA-N
XLogP2.91
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.91
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-[(Z)-2-methylsulfanyl-2-phenylethenyl]pyrrolidine
CID 134854011
1,2-bis(2-nitroethenyl)benzene
CID 154283712
(2E,4Z)-4-fluoro-1-phenyl-5-piperidin-1-ylpenta-2,4-dien-1-one
CID 15866325
(E)-5-(4-nitrophenyl)-1-phenyl-3-pyrrolidin-1-ylpent-2-ene-1,5-dione
CID 134974474
sodium;benzoic acid;nitrate
CID 157126281
[(E)-2-nitroethenyl]benzene
CID 5284459
1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one
CID 175207110
(Z)-2-phenyl-3-(3-piperidin-1-yl-1,4-dihydronaphthalen-2-yl)prop-2-enal
CID 134868209
(E)-3-phenyl-1-pyrrolidin-1-ylpent-2-en-1-one
CID 110297176
2-phenyl-4,4-di(piperidin-1-yl)but-2-enal
CID 174886049
[(E)-1,2-diiodo-2-nitroethenyl]benzene
CID 10716017
1-[(Z)-2-phenylprop-1-enyl]aziridine
CID 87132052

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine?
The IUPAC name of 1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine (CID 71395552) is 1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine.
What is the SMILES notation for 1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine?
The canonical SMILES for 1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine is O=[N+]([O-])C=CC(=CN1CCCC1)c1ccccc1.
What is the InChIKey of 1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine?
The InChIKey is FDPVALSQMHIREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c17-16(18)11-8-14(12-15-9-4-5-10-15)13-6-2-1-3-7-13/h1-3,6-8,11-12H,4-5,9-10H2.
What are the key properties of 1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine?
1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine has a molecular weight of 244.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-2-phenylbuta-1,3-dienyl)pyrrolidine is sourced from PubChem (CID 71395552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).