1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide

C12H14BrN3O3 — CID 113335252

IUPAC1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrN3O3/c13-9-4-3-8(6-11(9)16(18)19)7-15-5-1-2-10(15)12(14)17/h3-4,6,10H,1-2,5,7H2,(H2,14,17)
InChIKeyNIFFMINEHMZWTK-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.81
Rot. Bonds4

About 1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide

1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 113335252) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID113335252
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrN3O3/c13-9-4-3-8(6-11(9)16(18)19)7-15-5-1-2-10(15)12(14)17/h3-4,6,10H,1-2,5,7H2,(H2,14,17)
InChIKeyNIFFMINEHMZWTK-UHFFFAOYSA-N
XLogP1.81
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.81
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

1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115558603
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide
CID 43212133
1-[(3-amino-4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 43349867
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
1-[(5-bromofuran-3-yl)methyl]pyrrolidine-2-carboxamide
CID 131019769
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 43169162
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
1-[(4-bromophenyl)methyl]azetidine-2-carboxamide
CID 74961282

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide (CID 113335252) is 1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NIFFMINEHMZWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c13-9-4-3-8(6-11(9)16(18)19)7-15-5-1-2-10(15)12(14)17/h3-4,6,10H,1-2,5,7H2,(H2,14,17).
What are the key properties of 1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 328.17 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 113335252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).