1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid

C13H15ClN2O4 — CID 115555361

IUPAC1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H15ClN2O4/c1-8-5-12(16(19)20)10(14)6-11(8)15-4-2-3-9(7-15)13(17)18/h5-6,9H,2-4,7H2,1H3,(H,17,18)
InChIKeyRTPQYUWSSPBKDB-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.86
Rot. Bonds3

About 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid

1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid (PubChem CID 115555361) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
PubChem CID115555361
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H15ClN2O4/c1-8-5-12(16(19)20)10(14)6-11(8)15-4-2-3-9(7-15)13(17)18/h5-6,9H,2-4,7H2,1H3,(H,17,18)
InChIKeyRTPQYUWSSPBKDB-UHFFFAOYSA-N
XLogP2.86
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.86
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

methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate
CID 115556262
(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 104892860
(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 26597625
1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
CID 79174111
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 115556108
1-(4-methyl-5-nitropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 122051004
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid (CID 115555361) is 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid is Cc1cc([N+](=O)[O-])c(Cl)cc1N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid?
The InChIKey is RTPQYUWSSPBKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-8-5-12(16(19)20)10(14)6-11(8)15-4-2-3-9(7-15)13(17)18/h5-6,9H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid?
1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 115555361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).