(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone

C11H9BrF2N2O3 — CID 80677792

IUPAC(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1[N+](=O)[O-])N1CCC(Br)C1
InChIInChI=1S/C11H9BrF2N2O3/c12-6-1-2-15(5-6)11(17)7-3-8(13)9(14)4-10(7)16(18)19/h3-4,6H,1-2,5H2
InChIKeyBTGNCAALWLHWOK-UHFFFAOYSA-N
MW335.10 g/mol
LogP2.48
Rot. Bonds2

About (3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone

(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone (PubChem CID 80677792) has the molecular formula C11H9BrF2N2O3 and a molecular weight of 335.10 g/mol. Its IUPAC name is (3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
PubChem CID80677792
Molecular FormulaC11H9BrF2N2O3
Molecular Weight335.10 g/mol
Exact Mass333.98
IUPAC Name(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1[N+](=O)[O-])N1CCC(Br)C1
InChIInChI=1S/C11H9BrF2N2O3/c12-6-1-2-15(5-6)11(17)7-3-8(13)9(14)4-10(7)16(18)19/h3-4,6H,1-2,5H2
InChIKeyBTGNCAALWLHWOK-UHFFFAOYSA-N
XLogP2.48
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.10
LogP ≤ 52.48
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

(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115965153
(4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63634306
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 80661359
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 79990736
(2,5-difluoro-4-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775160
(3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 80677225
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656
(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62186321

Frequently Asked Questions

What is the IUPAC name of (3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone?
The IUPAC name of (3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone (CID 80677792) is (3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone.
What is the SMILES notation for (3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone?
The canonical SMILES for (3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone is O=C(c1cc(F)c(F)cc1[N+](=O)[O-])N1CCC(Br)C1.
What is the InChIKey of (3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone?
The InChIKey is BTGNCAALWLHWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O3/c12-6-1-2-15(5-6)11(17)7-3-8(13)9(14)4-10(7)16(18)19/h3-4,6H,1-2,5H2.
What are the key properties of (3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone?
(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone has a molecular weight of 335.10 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone is sourced from PubChem (CID 80677792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).