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

C12H13BrN2O4 — CID 102776564

IUPAC1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2ccc(Br)cc2[N+](=O)[O-])C1C(=O)O
InChIInChI=1S/C12H13BrN2O4/c1-7-4-5-14(11(7)12(16)17)9-3-2-8(13)6-10(9)15(18)19/h2-3,6-7,11H,4-5H2,1H3,(H,16,17)
InChIKeyROCMPGUSNBANOL-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.66
Rot. Bonds3

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

1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102776564) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102776564
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2ccc(Br)cc2[N+](=O)[O-])C1C(=O)O
InChIInChI=1S/C12H13BrN2O4/c1-7-4-5-14(11(7)12(16)17)9-3-2-8(13)6-10(9)15(18)19/h2-3,6-7,11H,4-5H2,1H3,(H,16,17)
InChIKeyROCMPGUSNBANOL-UHFFFAOYSA-N
XLogP2.66
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.66
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-bromo-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776497
1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid
CID 67992125
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776506
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 55854855
1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
CID 62897062
1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776578
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
CID 133344994
1-(5-bromo-2-carbamoylphenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070367
2-(4-bromo-2-nitrophenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992221

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102776564) is 1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(c2ccc(Br)cc2[N+](=O)[O-])C1C(=O)O.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ROCMPGUSNBANOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-7-4-5-14(11(7)12(16)17)9-3-2-8(13)6-10(9)15(18)19/h2-3,6-7,11H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).