1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone

C18H17BrN2O3 — CID 47063496

IUPAC1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C18H17BrN2O3/c19-15-7-3-6-13(11-15)16-9-4-10-20(16)18(22)12-14-5-1-2-8-17(14)21(23)24/h1-3,5-8,11,16H,4,9-10,12H2
InChIKeyMJUQCTGDIBWSHB-UHFFFAOYSA-N
MW389.25 g/mol
LogP4.26
Rot. Bonds4

About 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone

1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 47063496) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID47063496
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C18H17BrN2O3/c19-15-7-3-6-13(11-15)16-9-4-10-20(16)18(22)12-14-5-1-2-8-17(14)21(23)24/h1-3,5-8,11,16H,4,9-10,12H2
InChIKeyMJUQCTGDIBWSHB-UHFFFAOYSA-N
XLogP4.26
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 54.26
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

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 42919758
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 60947846
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 55890097
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 43421559
N-cyclopropyl-1-[2-(2-nitrophenyl)acetyl]pyrrolidine-2-carboxamide
CID 86924380
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
2-(2-aminoethoxy)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]ethanone
CID 79473592
1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 52532817
1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 60743184

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone (CID 47063496) is 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCCC1c1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is MJUQCTGDIBWSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c19-15-7-3-6-13(11-15)16-9-4-10-20(16)18(22)12-14-5-1-2-8-17(14)21(23)24/h1-3,5-8,11,16H,4,9-10,12H2.
What are the key properties of 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 389.25 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 47063496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).