[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone

C13H14BrClN2O3 — CID 114801490

IUPAC[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
SMILESO=C(c1c(Cl)cccc1[N+](=O)[O-])N1CCC(CCBr)C1
InChIInChI=1S/C13H14BrClN2O3/c14-6-4-9-5-7-16(8-9)13(18)12-10(15)2-1-3-11(12)17(19)20/h1-3,9H,4-8H2
InChIKeyBEVJZCDJWFESKN-UHFFFAOYSA-N
MW361.62 g/mol
LogP3.50
Rot. Bonds4

About [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone

[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone (PubChem CID 114801490) has the molecular formula C13H14BrClN2O3 and a molecular weight of 361.62 g/mol. Its IUPAC name is [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
PubChem CID114801490
Molecular FormulaC13H14BrClN2O3
Molecular Weight361.62 g/mol
Exact Mass359.99
IUPAC Name[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
SMILESO=C(c1c(Cl)cccc1[N+](=O)[O-])N1CCC(CCBr)C1
InChIInChI=1S/C13H14BrClN2O3/c14-6-4-9-5-7-16(8-9)13(18)12-10(15)2-1-3-11(12)17(19)20/h1-3,9H,4-8H2
InChIKeyBEVJZCDJWFESKN-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
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-(2-bromoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 114801733
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 80677438
(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 102962282
(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63659153
(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300102
(2-chloro-6-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 63658972
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63395864
2-chloro-6-nitrobenzoic acid
CID 170923318
(2,6-dichlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370762
[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 80677628

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone?
The IUPAC name of [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone (CID 114801490) is [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone?
The canonical SMILES for [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone is O=C(c1c(Cl)cccc1[N+](=O)[O-])N1CCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone?
The InChIKey is BEVJZCDJWFESKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O3/c14-6-4-9-5-7-16(8-9)13(18)12-10(15)2-1-3-11(12)17(19)20/h1-3,9H,4-8H2.
What are the key properties of [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone?
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone has a molecular weight of 361.62 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone is sourced from PubChem (CID 114801490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).