2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid

C13H15ClN2O5 — CID 63903538

IUPAC2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H15ClN2O5/c14-11-7-9(16(19)20)1-2-12(11)15-5-3-10(4-6-15)21-8-13(17)18/h1-2,7,10H,3-6,8H2,(H,17,18)
InChIKeyMIHBEODRGHRGFT-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.32
Rot. Bonds5

About 2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid

2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid (PubChem CID 63903538) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
PubChem CID63903538
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H15ClN2O5/c14-11-7-9(16(19)20)1-2-12(11)15-5-3-10(4-6-15)21-8-13(17)18/h1-2,7,10H,3-6,8H2,(H,17,18)
InChIKeyMIHBEODRGHRGFT-UHFFFAOYSA-N
XLogP2.32
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic 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

2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 66066627
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine
CID 133453040
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
CID 13176085
2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
CID 63904871
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 162384000
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
CID 82016720
4-(2-methoxyethoxy)-1-(2-methyl-4-nitrophenyl)piperidine
CID 133448476
1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine
CID 61221110
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid (CID 63903538) is 2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid?
The InChIKey is MIHBEODRGHRGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c14-11-7-9(16(19)20)1-2-12(11)15-5-3-10(4-6-15)21-8-13(17)18/h1-2,7,10H,3-6,8H2,(H,17,18).
What are the key properties of 2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid?
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid has a molecular weight of 314.73 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 63903538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).