2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid

C13H15BrN2O4 — CID 79608690

IUPAC2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C13H15BrN2O4/c14-11-8-10(16(19)20)1-2-12(11)15-5-3-9(4-6-15)7-13(17)18/h1-2,8-9H,3-7H2,(H,17,18)
InChIKeyVXAINADAFHOGSQ-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.05
Rot. Bonds4

About 2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid

2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid (PubChem CID 79608690) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
PubChem CID79608690
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C13H15BrN2O4/c14-11-8-10(16(19)20)1-2-12(11)15-5-3-9(4-6-15)7-13(17)18/h1-2,8-9H,3-7H2,(H,17,18)
InChIKeyVXAINADAFHOGSQ-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide
CID 62506641
2-[1-(2-bromo-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657949
1-(2-bromo-4-nitrophenyl)azetidin-3-amine
CID 65250099
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689074
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776497
[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 133310814
2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608394
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422249
1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid (CID 79608690) is 2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of 2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid?
The InChIKey is VXAINADAFHOGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-11-8-10(16(19)20)1-2-12(11)15-5-3-9(4-6-15)7-13(17)18/h1-2,8-9H,3-7H2,(H,17,18).
What are the key properties of 2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid?
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid has a molecular weight of 343.18 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 79608690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).