1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid

C13H15BrN2O4 — CID 114422249

IUPAC1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2Br)C(C(=O)O)C1
InChIInChI=1S/C13H15BrN2O4/c1-8-4-5-15(12(6-8)13(17)18)11-3-2-9(16(19)20)7-10(11)14/h2-3,7-8,12H,4-6H2,1H3,(H,17,18)
InChIKeyJJQVSCWOXLVRHZ-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.05
Rot. Bonds3

About 1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid

1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid (PubChem CID 114422249) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
PubChem CID114422249
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2Br)C(C(=O)O)C1
InChIInChI=1S/C13H15BrN2O4/c1-8-4-5-15(12(6-8)13(17)18)11-3-2-9(16(19)20)7-10(11)14/h2-3,7-8,12H,4-6H2,1H3,(H,17,18)
InChIKeyJJQVSCWOXLVRHZ-UHFFFAOYSA-N
XLogP3.05
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.05
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
4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114422221
4-(2-bromo-4-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82905209
1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303
1-[1-(2-bromo-4-nitrophenyl)piperidin-2-yl]ethanone
CID 63845348
[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786717
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
CID 114427517
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid
CID 114426826
[1-(2-bromo-4-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 115963898

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid (CID 114422249) is 1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid is CC1CCN(c2ccc([N+](=O)[O-])cc2Br)C(C(=O)O)C1.
What is the InChIKey of 1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid?
The InChIKey is JJQVSCWOXLVRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-8-4-5-15(12(6-8)13(17)18)11-3-2-9(16(19)20)7-10(11)14/h2-3,7-8,12H,4-6H2,1H3,(H,17,18).
What are the key properties of 1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid?
1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 3.05, 3 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)-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114422249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).