1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid

C13H15ClN2O4 — CID 62101778

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O4/c14-10-5-4-9(12(7-10)16(19)20)8-15-6-2-1-3-11(15)13(17)18/h4-5,7,11H,1-3,6,8H2,(H,17,18)
InChIKeyWSHSVMRANRQRNZ-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.69
Rot. Bonds4

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

1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 62101778) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID62101778
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O4/c14-10-5-4-9(12(7-10)16(19)20)8-15-6-2-1-3-11(15)13(17)18/h4-5,7,11H,1-3,6,8H2,(H,17,18)
InChIKeyWSHSVMRANRQRNZ-UHFFFAOYSA-N
XLogP2.69
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.69
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-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 119914283
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
(2S)-1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038736
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 79580067
1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid (CID 62101778) is 1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1Cc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is WSHSVMRANRQRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-10-5-4-9(12(7-10)16(19)20)8-15-6-2-1-3-11(15)13(17)18/h4-5,7,11H,1-3,6,8H2,(H,17,18).
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid?
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 2.69, 4 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)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 62101778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).