1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid

C12H12Cl2N2O4 — CID 106891078

IUPAC1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C12H12Cl2N2O4/c13-9-4-8(16(19)20)5-10(14)11(9)15-3-1-2-7(6-15)12(17)18/h4-5,7H,1-3,6H2,(H,17,18)
InChIKeyLQYOYVSNKZDLSW-UHFFFAOYSA-N
MW319.14 g/mol
LogP3.20
Rot. Bonds3

About 1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid

1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid (PubChem CID 106891078) has the molecular formula C12H12Cl2N2O4 and a molecular weight of 319.14 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
PubChem CID106891078
Molecular FormulaC12H12Cl2N2O4
Molecular Weight319.14 g/mol
Exact Mass318.02
IUPAC Name1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C12H12Cl2N2O4/c13-9-4-8(16(19)20)5-10(14)11(9)15-3-1-2-7(6-15)12(17)18/h4-5,7H,1-3,6H2,(H,17,18)
InChIKeyLQYOYVSNKZDLSW-UHFFFAOYSA-N
XLogP3.20
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 53.20
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

(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 115555361
(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 97169191
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 26597625
[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 106891894
1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 133454657
1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid
CID 120964825
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
1-(6-nitroquinolin-2-yl)piperidine-3-carboxylic acid
CID 120964801

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid (CID 106891078) is 1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid?
The InChIKey is LQYOYVSNKZDLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O4/c13-9-4-8(16(19)20)5-10(14)11(9)15-3-1-2-7(6-15)12(17)18/h4-5,7H,1-3,6H2,(H,17,18).
What are the key properties of 1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid?
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid has a molecular weight of 319.14 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 106891078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).