(3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone

C13H14BrClN2O3 — CID 114801387

IUPAC(3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)cc([N+](=O)[O-])c1)N1CCC(CCCl)C1
InChIInChI=1S/C13H14BrClN2O3/c14-11-5-10(6-12(7-11)17(19)20)13(18)16-4-2-9(8-16)1-3-15/h5-7,9H,1-4,8H2
InChIKeyJQGZTTICPMLLTD-UHFFFAOYSA-N
MW361.62 g/mol
LogP3.45
Rot. Bonds4

About (3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone

(3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone (PubChem CID 114801387) has the molecular formula C13H14BrClN2O3 and a molecular weight of 361.62 g/mol. Its IUPAC name is (3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
PubChem CID114801387
Molecular FormulaC13H14BrClN2O3
Molecular Weight361.62 g/mol
Exact Mass359.99
IUPAC Name(3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)cc([N+](=O)[O-])c1)N1CCC(CCCl)C1
InChIInChI=1S/C13H14BrClN2O3/c14-11-5-10(6-12(7-11)17(19)20)13(18)16-4-2-9(8-16)1-3-15/h5-7,9H,1-4,8H2
InChIKeyJQGZTTICPMLLTD-UHFFFAOYSA-N
XLogP3.45
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 53.45
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

(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801097
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid
CID 120550849
(3-bromo-5-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 103826985
(3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995986
[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride
CID 119409615
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
(4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114103994
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 115667738
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 114018695
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone
CID 81473722

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone (CID 114801387) is (3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Br)cc([N+](=O)[O-])c1)N1CCC(CCCl)C1.
What is the InChIKey of (3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JQGZTTICPMLLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3/c14-11-5-10(6-12(7-11)17(19)20)13(18)16-4-2-9(8-16)1-3-15/h5-7,9H,1-4,8H2.
What are the key properties of (3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone?
(3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone has a molecular weight of 361.62 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 114801387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).