[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone

C13H15BrN2O3 — CID 80667020

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(CBr)C1
InChIInChI=1S/C13H15BrN2O3/c1-9-6-11(16(18)19)2-3-12(9)13(17)15-5-4-10(7-14)8-15/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyJBBCNLKJDFFPSL-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.76
Rot. Bonds3

About [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone (PubChem CID 80667020) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
PubChem CID80667020
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(CBr)C1
InChIInChI=1S/C13H15BrN2O3/c1-9-6-11(16(18)19)2-3-12(9)13(17)15-5-4-10(7-14)8-15/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyJBBCNLKJDFFPSL-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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

(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 96517727
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784767
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113253892
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methoxy-4-nitrophenyl)methanone
CID 104784734
(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 115667738
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
N-butyl-1-(2-methyl-4-nitrobenzoyl)piperidine-3-carboxamide
CID 60616560

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone (CID 80667020) is [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone is Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
The InChIKey is JBBCNLKJDFFPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-9-6-11(16(18)19)2-3-12(9)13(17)15-5-4-10(7-14)8-15/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone has a molecular weight of 327.18 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 80667020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).