1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid

C13H15ClN2O4 — CID 114422384

IUPAC1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(c2cc(Cl)ccc2[N+](=O)[O-])C(C(=O)O)C1
InChIInChI=1S/C13H15ClN2O4/c1-8-4-5-15(12(6-8)13(17)18)11-7-9(14)2-3-10(11)16(19)20/h2-3,7-8,12H,4-6H2,1H3,(H,17,18)
InChIKeyQUDXYWMPQGEFQU-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.94
Rot. Bonds3

About 1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid

1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid (PubChem CID 114422384) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
PubChem CID114422384
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(c2cc(Cl)ccc2[N+](=O)[O-])C(C(=O)O)C1
InChIInChI=1S/C13H15ClN2O4/c1-8-4-5-15(12(6-8)13(17)18)11-7-9(14)2-3-10(11)16(19)20/h2-3,7-8,12H,4-6H2,1H3,(H,17,18)
InChIKeyQUDXYWMPQGEFQU-UHFFFAOYSA-N
XLogP2.94
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.94
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-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422249
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427647
4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114422221
methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate
CID 104775116
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485
1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone
CID 90327098
1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032255
[1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
CID 115471870
1-(5-bromo-2-nitrophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 65341387

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid (CID 114422384) is 1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid is CC1CCN(c2cc(Cl)ccc2[N+](=O)[O-])C(C(=O)O)C1.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid?
The InChIKey is QUDXYWMPQGEFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-8-4-5-15(12(6-8)13(17)18)11-7-9(14)2-3-10(11)16(19)20/h2-3,7-8,12H,4-6H2,1H3,(H,17,18).
What are the key properties of 1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid?
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114422384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).