1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine

C13H17ClN2O2 — CID 54885733

IUPAC1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine
SMILESCCC1CCCN1c1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O2/c1-2-11-4-3-7-15(11)12-6-5-10(9-14)8-13(12)16(17)18/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyITBYKPRESZXONU-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.71
Rot. Bonds4

About 1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine

1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine (PubChem CID 54885733) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine
PubChem CID54885733
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine
SMILESCCC1CCCN1c1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O2/c1-2-11-4-3-7-15(11)12-6-5-10(9-14)8-13(12)16(17)18/h5-6,8,11H,2-4,7,9H2,1H3
InChIKeyITBYKPRESZXONU-UHFFFAOYSA-N
XLogP3.71
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine
CID 62329826
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727
1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 107082885
1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
CID 113418081
1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
CID 43373094
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
8-[4-(chloromethyl)-2-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566586
N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115316991

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine?
The IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine (CID 54885733) is 1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine is CCC1CCCN1c1ccc(CCl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine?
The InChIKey is ITBYKPRESZXONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-2-11-4-3-7-15(11)12-6-5-10(9-14)8-13(12)16(17)18/h5-6,8,11H,2-4,7,9H2,1H3.
What are the key properties of 1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine?
1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine has a molecular weight of 268.74 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine is sourced from PubChem (CID 54885733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).