2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone

C13H16BrN3O3 — CID 103351027

IUPAC2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1cc(Br)cc([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C13H16BrN3O3/c14-11-5-10(6-12(7-11)17(19)20)8-15-9-13(18)16-3-1-2-4-16/h5-7,15H,1-4,8-9H2
InChIKeySMOPFEFWQDTPCS-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.07
Rot. Bonds5

About 2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone

2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 103351027) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID103351027
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1cc(Br)cc([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C13H16BrN3O3/c14-11-5-10(6-12(7-11)17(19)20)8-15-9-13(18)16-3-1-2-4-16/h5-7,15H,1-4,8-9H2
InChIKeySMOPFEFWQDTPCS-UHFFFAOYSA-N
XLogP2.07
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701
2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone
CID 115599090
2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581331
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113255289
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176640
1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
CID 112689137
4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530
2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone
CID 112689835
2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256357
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone (CID 103351027) is 2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone is O=C(CNCc1cc(Br)cc([N+](=O)[O-])c1)N1CCCC1.
What is the InChIKey of 2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is SMOPFEFWQDTPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c14-11-5-10(6-12(7-11)17(19)20)8-15-9-13(18)16-3-1-2-4-16/h5-7,15H,1-4,8-9H2.
What are the key properties of 2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 342.19 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 103351027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).