1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid

C13H15BrN2O4 — CID 79370444

IUPAC1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15BrN2O4/c1-8-11(13(17)18)4-5-15(8)7-9-2-3-10(16(19)20)6-12(9)14/h2-3,6,8,11H,4-5,7H2,1H3,(H,17,18)
InChIKeySGQKAAPJYOAQGY-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.65
Rot. Bonds4

About 1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79370444) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79370444
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15BrN2O4/c1-8-11(13(17)18)4-5-15(8)7-9-2-3-10(16(19)20)6-12(9)14/h2-3,6,8,11H,4-5,7H2,1H3,(H,17,18)
InChIKeySGQKAAPJYOAQGY-UHFFFAOYSA-N
XLogP2.65
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.65
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-[(2-bromophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371953
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372329
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine
CID 82761275
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114338607
2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561369
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114510984
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689074
methyl 4-[(2-bromo-4-nitrophenyl)methyl]morpholine-3-carboxylate
CID 104775034
2-methyl-1-[(2-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 79371567
1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79114040

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79370444) is 1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SGQKAAPJYOAQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-8-11(13(17)18)4-5-15(8)7-9-2-3-10(16(19)20)6-12(9)14/h2-3,6,8,11H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79370444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).