2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid

C13H15N3O6 — CID 132591550

IUPAC2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid
SMILESCC1CCCN(c2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H15N3O6/c1-8-3-2-4-14(7-8)12-10(13(17)18)5-9(15(19)20)6-11(12)16(21)22/h5-6,8H,2-4,7H2,1H3,(H,17,18)
InChIKeyDJPSQNZIEKHZHX-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.44
Rot. Bonds4

About 2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid

2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid (PubChem CID 132591550) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid
PubChem CID132591550
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid
SMILESCC1CCCN(c2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H15N3O6/c1-8-3-2-4-14(7-8)12-10(13(17)18)5-9(15(19)20)6-11(12)16(21)22/h5-6,8H,2-4,7H2,1H3,(H,17,18)
InChIKeyDJPSQNZIEKHZHX-UHFFFAOYSA-N
XLogP2.44
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 166625008
methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807821
methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807853
3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid
CID 3656298
methyl 3,5-dinitro-2-piperidin-1-ylbenzoate
CID 132593444
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
methyl 2-[(3S)-3-methylpiperazin-1-yl]-3,5-dinitrobenzoate
CID 7123098
6-(3-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438369
methyl 2-(3-methylpiperazin-1-yl)-3,5-dinitrobenzoate;hydrochloride
CID 132794277
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid (CID 132591550) is 2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid is CC1CCCN(c2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid?
The InChIKey is DJPSQNZIEKHZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-8-3-2-4-14(7-8)12-10(13(17)18)5-9(15(19)20)6-11(12)16(21)22/h5-6,8H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid?
2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid has a molecular weight of 309.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid is sourced from PubChem (CID 132591550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).