(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone

C11H11BrN2O3 — CID 80678087

IUPAC(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(Br)C1
InChIInChI=1S/C11H11BrN2O3/c12-9-5-6-13(7-9)11(15)8-1-3-10(4-2-8)14(16)17/h1-4,9H,5-7H2
InChIKeyBOOQMRQPGHQHDY-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.20
Rot. Bonds2

About (3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone

(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone (PubChem CID 80678087) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is (3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
PubChem CID80678087
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(Br)C1
InChIInChI=1S/C11H11BrN2O3/c12-9-5-6-13(7-9)11(15)8-1-3-10(4-2-8)14(16)17/h1-4,9H,5-7H2
InChIKeyBOOQMRQPGHQHDY-UHFFFAOYSA-N
XLogP2.20
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.20
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

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride
CID 119592233
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348
(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 80678075
(3-bromopyrrolidin-1-yl)-(1-methyl-4-nitropyrrol-2-yl)methanone
CID 80677707
(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 80660382
[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone
CID 4520790
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 1423910

Frequently Asked Questions

What is the IUPAC name of (3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone (CID 80678087) is (3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(Br)C1.
What is the InChIKey of (3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is BOOQMRQPGHQHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c12-9-5-6-13(7-9)11(15)8-1-3-10(4-2-8)14(16)17/h1-4,9H,5-7H2.
What are the key properties of (3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone?
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone has a molecular weight of 299.12 g/mol, XLogP of 2.20, 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-nitrophenyl)methanone is sourced from PubChem (CID 80678087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).