1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid

C12H13ClN2O4 — CID 19624576

IUPAC1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13ClN2O4/c13-9-1-2-10(11(7-9)15(18)19)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyHQKBFKPPCHIJAA-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.55
Rot. Bonds3

About 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid

1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid (PubChem CID 19624576) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
PubChem CID19624576
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13ClN2O4/c13-9-1-2-10(11(7-9)15(18)19)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyHQKBFKPPCHIJAA-UHFFFAOYSA-N
XLogP2.55
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.55
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'}

Analyze 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
1-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 156503762
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
1-(4-chloro-2-nitrophenyl)-4-cyclohexyloxypiperidine
CID 133278276
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid
CID 120963881
3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314766

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid (CID 19624576) is 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid?
The InChIKey is HQKBFKPPCHIJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-9-1-2-10(11(7-9)15(18)19)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6H2,(H,16,17).
What are the key properties of 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid?
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid has a molecular weight of 284.70 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 19624576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).