1-(3-ethoxy-4-nitrophenyl)pyrrolidine

C12H16N2O3 — CID 2903046

IUPAC1-(3-ethoxy-4-nitrophenyl)pyrrolidine
SMILESCCOc1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-2-17-12-9-10(13-7-3-4-8-13)5-6-11(12)14(15)16/h5-6,9H,2-4,7-8H2,1H3
InChIKeyCLKYOSYIYKJBSC-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.59
Rot. Bonds4

About 1-(3-ethoxy-4-nitrophenyl)pyrrolidine

1-(3-ethoxy-4-nitrophenyl)pyrrolidine (PubChem CID 2903046) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3-ethoxy-4-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-nitrophenyl)pyrrolidine
PubChem CID2903046
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(3-ethoxy-4-nitrophenyl)pyrrolidine
SMILESCCOc1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-2-17-12-9-10(13-7-3-4-8-13)5-6-11(12)14(15)16/h5-6,9H,2-4,7-8H2,1H3
InChIKeyCLKYOSYIYKJBSC-UHFFFAOYSA-N
XLogP2.59
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.59
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

HC Yellow 4
CID 62158
4-(2,5-Diethoxy-4-nitrophenyl)morpholine
CID 66571
Ace-011
CID 2877953
1-[5-(4-Nitrophenoxy)pentyl]pyrrolidine
CID 9925627
1-(2-Methoxy-4-nitrophenyl)piperidine
CID 2825431
2-((2-Methoxy-4-nitrophenyl)amino)ethanol
CID 3017645
Benzenamine, 2-ethoxy-4-nitro-
CID 85386
4-(2,5-Dibutoxy-4-nitrophenyl)morpholine
CID 66570
Morpholine, 4-(3-methoxy-4-nitrophenyl)-
CID 81388
4-(3-(2-Nitrophenoxy)propyl)morpholine
CID 2232477
(2S)-1-methyl-2-[(3-nitrophenoxy)methyl]pyrrolidine
CID 10799794
N-methyl-N-(2-cyclopentyloxy-4-nitrophenyl)methanesulfonamide
CID 11493374

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-nitrophenyl)pyrrolidine?
The IUPAC name of 1-(3-ethoxy-4-nitrophenyl)pyrrolidine (CID 2903046) is 1-(3-ethoxy-4-nitrophenyl)pyrrolidine.
What is the SMILES notation for 1-(3-ethoxy-4-nitrophenyl)pyrrolidine?
The canonical SMILES for 1-(3-ethoxy-4-nitrophenyl)pyrrolidine is CCOc1cc(N2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethoxy-4-nitrophenyl)pyrrolidine?
The InChIKey is CLKYOSYIYKJBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-17-12-9-10(13-7-3-4-8-13)5-6-11(12)14(15)16/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 1-(3-ethoxy-4-nitrophenyl)pyrrolidine?
1-(3-ethoxy-4-nitrophenyl)pyrrolidine has a molecular weight of 236.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-nitrophenyl)pyrrolidine is sourced from PubChem (CID 2903046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).