1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid

C13H13BrN2O5 — CID 119349870

IUPAC1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C13H13BrN2O5/c14-11-7-9(16(20)21)1-2-10(11)12(17)15-5-3-8(4-6-15)13(18)19/h1-2,7-8H,3-6H2,(H,18,19)
InChIKeyHGJTYTYAAOGQQD-UHFFFAOYSA-N
MW357.16 g/mol
LogP2.29
Rot. Bonds3

About 1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid

1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid (PubChem CID 119349870) has the molecular formula C13H13BrN2O5 and a molecular weight of 357.16 g/mol. Its IUPAC name is 1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
PubChem CID119349870
Molecular FormulaC13H13BrN2O5
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Name1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C13H13BrN2O5/c14-11-7-9(16(20)21)1-2-10(11)12(17)15-5-3-8(4-6-15)13(18)19/h1-2,7-8H,3-6H2,(H,18,19)
InChIKeyHGJTYTYAAOGQQD-UHFFFAOYSA-N
XLogP2.29
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 52.29
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-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119356874
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
(2-bromo-4-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 170995619
(2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 170995616
4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 155098695
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
1-(2-amino-5-bromobenzoyl)piperidine-4-carboxylic acid
CID 110451174
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
CID 79722642

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid (CID 119349870) is 1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of 1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid?
The InChIKey is HGJTYTYAAOGQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O5/c14-11-7-9(16(20)21)1-2-10(11)12(17)15-5-3-8(4-6-15)13(18)19/h1-2,7-8H,3-6H2,(H,18,19).
What are the key properties of 1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid?
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid has a molecular weight of 357.16 g/mol, XLogP of 2.29, 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-nitrobenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 119349870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).