(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone

C13H15BrN2O3 — CID 113253892

IUPAC(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C13H15BrN2O3/c1-2-9-5-6-15(8-9)13(17)11-7-10(16(18)19)3-4-12(11)14/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyPQJAPIBQIQAICF-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.23
Rot. Bonds3

About (2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone

(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone (PubChem CID 113253892) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is (2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
PubChem CID113253892
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C13H15BrN2O3/c1-2-9-5-6-15(8-9)13(17)11-7-10(16(18)19)3-4-12(11)14/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyPQJAPIBQIQAICF-UHFFFAOYSA-N
XLogP3.23
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.23
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'}

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 114960224
(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 115667738
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 80667020
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63634493
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486
[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 96517727
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
CID 81451789
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784734

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone (CID 113253892) is (2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone is CCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1.
What is the InChIKey of (2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone?
The InChIKey is PQJAPIBQIQAICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-2-9-5-6-15(8-9)13(17)11-7-10(16(18)19)3-4-12(11)14/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of (2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone?
(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone has a molecular weight of 327.18 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 113253892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).