1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid

C14H17BrN2O4 — CID 114427647

IUPAC1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(c2cc(Br)ccc2[N+](=O)[O-])C(C(=O)O)C1
InChIInChI=1S/C14H17BrN2O4/c1-2-9-5-6-16(13(7-9)14(18)19)12-8-10(15)3-4-11(12)17(20)21/h3-4,8-9,13H,2,5-7H2,1H3,(H,18,19)
InChIKeyIDJXKCXBKHSNCW-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.44
Rot. Bonds4

About 1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid

1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114427647) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
PubChem CID114427647
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(c2cc(Br)ccc2[N+](=O)[O-])C(C(=O)O)C1
InChIInChI=1S/C14H17BrN2O4/c1-2-9-5-6-16(13(7-9)14(18)19)12-8-10(15)3-4-11(12)17(20)21/h3-4,8-9,13H,2,5-7H2,1H3,(H,18,19)
InChIKeyIDJXKCXBKHSNCW-UHFFFAOYSA-N
XLogP3.44
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.44
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-(5-bromo-2-nitrophenyl)-4-ethylpiperidin-2-yl]methanamine
CID 103353763
4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
CID 114427517
1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65341387
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427582
4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114427504
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384
4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 114427543
1-[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 65343117
[4-ethyl-1-(5-methyl-2-nitrophenyl)piperidin-2-yl]methanamine
CID 103353489
1-(5-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427574
methyl 4-(5-bromo-2-nitrophenyl)morpholine-3-carboxylate
CID 104775288
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid (CID 114427647) is 1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(c2cc(Br)ccc2[N+](=O)[O-])C(C(=O)O)C1.
What is the InChIKey of 1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is IDJXKCXBKHSNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-2-9-5-6-16(13(7-9)14(18)19)12-8-10(15)3-4-11(12)17(20)21/h3-4,8-9,13H,2,5-7H2,1H3,(H,18,19).
What are the key properties of 1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid?
1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 357.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114427647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).