1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine

C13H16N2O3 — CID 133465446

IUPAC1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine
SMILESC=CCOC1CCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H16N2O3/c1-2-9-18-13-7-8-14(10-13)11-3-5-12(6-4-11)15(16)17/h2-6,13H,1,7-10H2
InChIKeyYXNGMUMQPOHVMX-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.38
Rot. Bonds5

About 1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine

1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine (PubChem CID 133465446) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine
PubChem CID133465446
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine
SMILESC=CCOC1CCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H16N2O3/c1-2-9-18-13-7-8-14(10-13)11-3-5-12(6-4-11)15(16)17/h2-6,13H,1,7-10H2
InChIKeyYXNGMUMQPOHVMX-UHFFFAOYSA-N
XLogP2.38
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465243
3-ethoxy-1-(4-nitrophenyl)piperidine
CID 75917775
2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
CID 133465494
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
6-[1-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]piperidin-4-yl]oxyhexyl prop-2-enoate
CID 19994001
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465324
3-ethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 81459759
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
ethane;1-[(4-fluorocyclohexyl)methyl]-4-(4-nitrophenyl)piperazine;prop-1-ene
CID 162752449

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine?
The IUPAC name of 1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine (CID 133465446) is 1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine.
What is the SMILES notation for 1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine?
The canonical SMILES for 1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine is C=CCOC1CCN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine?
The InChIKey is YXNGMUMQPOHVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-9-18-13-7-8-14(10-13)11-3-5-12(6-4-11)15(16)17/h2-6,13H,1,7-10H2.
What are the key properties of 1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine?
1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine has a molecular weight of 248.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine is sourced from PubChem (CID 133465446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).