1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid

C14H17ClN2O4 — CID 114427582

IUPAC1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(c2cccc(Cl)c2[N+](=O)[O-])C(C(=O)O)C1
InChIInChI=1S/C14H17ClN2O4/c1-2-9-6-7-16(12(8-9)14(18)19)11-5-3-4-10(15)13(11)17(20)21/h3-5,9,12H,2,6-8H2,1H3,(H,18,19)
InChIKeyUZZORNXHSSOTJH-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.33
Rot. Bonds4

About 1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid

1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114427582) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
PubChem CID114427582
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(c2cccc(Cl)c2[N+](=O)[O-])C(C(=O)O)C1
InChIInChI=1S/C14H17ClN2O4/c1-2-9-6-7-16(12(8-9)14(18)19)11-5-3-4-10(15)13(11)17(20)21/h3-5,9,12H,2,6-8H2,1H3,(H,18,19)
InChIKeyUZZORNXHSSOTJH-UHFFFAOYSA-N
XLogP3.33
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.33
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-(3-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427570
4-ethyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114427504
4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
CID 114427517
1-(5-bromo-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427647
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
4-ethyl-1-(2-sulfamoylphenyl)piperidine-2-carboxylic acid
CID 114427524
1-(5-chloro-2-cyanophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427574
4-ethyl-1-(5-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 114427543
2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 114799159
4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid
CID 104835149
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-4-carboxylic acid
CID 104835169
4-(3-chloro-2-nitrophenyl)-3-ethylmorpholine
CID 104838831

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid (CID 114427582) is 1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(c2cccc(Cl)c2[N+](=O)[O-])C(C(=O)O)C1.
What is the InChIKey of 1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is UZZORNXHSSOTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-2-9-6-7-16(12(8-9)14(18)19)11-5-3-4-10(15)13(11)17(20)21/h3-5,9,12H,2,6-8H2,1H3,(H,18,19).
What are the key properties of 1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid?
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114427582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).