methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate

C13H13BrN2O5 — CID 78985801

IUPACmethyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H13BrN2O5/c1-21-13(18)9-4-5-15(7-9)12(17)8-2-3-10(14)11(6-8)16(19)20/h2-3,6,9H,4-5,7H2,1H3
InChIKeyMJADLNJREAWWIO-UHFFFAOYSA-N
MW357.16 g/mol
LogP1.99
Rot. Bonds3

About methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate

methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate (PubChem CID 78985801) has the molecular formula C13H13BrN2O5 and a molecular weight of 357.16 g/mol. Its IUPAC name is methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate
PubChem CID78985801
Molecular FormulaC13H13BrN2O5
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Namemethyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H13BrN2O5/c1-21-13(18)9-4-5-15(7-9)12(17)8-2-3-10(14)11(6-8)16(19)20/h2-3,6,9H,4-5,7H2,1H3
InChIKeyMJADLNJREAWWIO-UHFFFAOYSA-N
XLogP1.99
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120
methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
CID 108731347
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
methyl 1-(4-bromo-3-chlorobenzoyl)piperidine-4-carboxylate
CID 80952645
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 43215243
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
CID 47340248
methyl 1-(1,3-dihydro-2-benzofuran-5-carbonyl)pyrrolidine-3-carboxylate
CID 78986505
(4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634438

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate (CID 78985801) is methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(Br)c([N+](=O)[O-])c2)C1.
What is the InChIKey of methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate?
The InChIKey is MJADLNJREAWWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O5/c1-21-13(18)9-4-5-15(7-9)12(17)8-2-3-10(14)11(6-8)16(19)20/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate?
methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate has a molecular weight of 357.16 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 78985801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).