3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid

C13H15ClN2O4 — CID 107189705

IUPAC3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
SMILESCC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)CC1
InChIInChI=1S/C13H15ClN2O4/c1-8-2-4-15(5-3-8)12-10(13(17)18)6-9(16(19)20)7-11(12)14/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyWCILGTVSPITOKC-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.18
Rot. Bonds3

About 3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid

3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid (PubChem CID 107189705) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
PubChem CID107189705
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
SMILESCC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)CC1
InChIInChI=1S/C13H15ClN2O4/c1-8-2-4-15(5-3-8)12-10(13(17)18)6-9(16(19)20)7-11(12)14/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyWCILGTVSPITOKC-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 79686946
3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
CID 107191183
3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190895
3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190829
3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid
CID 107190883
methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807853
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid
CID 132591550
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107186596
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid (CID 107189705) is 3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid is CC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)CC1.
What is the InChIKey of 3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid?
The InChIKey is WCILGTVSPITOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-8-2-4-15(5-3-8)12-10(13(17)18)6-9(16(19)20)7-11(12)14/h6-8H,2-5H2,1H3,(H,17,18).
What are the key properties of 3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid?
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid has a molecular weight of 298.73 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 107189705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).