3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine

C13H18N2O3 — CID 114795921

IUPAC3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine
SMILESO=[N+]([O-])c1cccc(COCCC2CCNC2)c1
InChIInChI=1S/C13H18N2O3/c16-15(17)13-3-1-2-12(8-13)10-18-7-5-11-4-6-14-9-11/h1-3,8,11,14H,4-7,9-10H2
InChIKeyXYTFJUJORXNIRV-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.11
Rot. Bonds6

About 3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine

3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine (PubChem CID 114795921) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine
PubChem CID114795921
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine
SMILESO=[N+]([O-])c1cccc(COCCC2CCNC2)c1
InChIInChI=1S/C13H18N2O3/c16-15(17)13-3-1-2-12(8-13)10-18-7-5-11-4-6-14-9-11/h1-3,8,11,14H,4-7,9-10H2
InChIKeyXYTFJUJORXNIRV-UHFFFAOYSA-N
XLogP2.11
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795948
3-[2-[(3-fluoro-4-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795960
2-[2-[(3-nitrophenyl)methoxy]ethyl]piperidine
CID 62342977
3-[(3-nitrophenyl)methoxy]pyrrolidine
CID 18388249
2-(3-nitrophenyl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 91660403
3-[2-[(3,4-dimethoxyphenyl)methoxy]ethyl]pyrrolidine
CID 114796045
(3S)-3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine
CID 86321717
3-[2-[(3-bromophenyl)methoxy]ethyl]piperidine
CID 56830508
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
(3S)-3-(2-phenylmethoxyethyl)piperidine
CID 26192382
3-[2-[2-(4-nitrophenyl)ethoxy]ethyl]piperidine
CID 62357182
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine?
The IUPAC name of 3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine (CID 114795921) is 3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine.
What is the SMILES notation for 3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine?
The canonical SMILES for 3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine is O=[N+]([O-])c1cccc(COCCC2CCNC2)c1.
What is the InChIKey of 3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine?
The InChIKey is XYTFJUJORXNIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-15(17)13-3-1-2-12(8-13)10-18-7-5-11-4-6-14-9-11/h1-3,8,11,14H,4-7,9-10H2.
What are the key properties of 3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine?
3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine has a molecular weight of 250.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine is sourced from PubChem (CID 114795921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).