2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid

C16H21N3O4 — CID 66736354

IUPAC2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(N3CCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O4/c20-16(21)14-4-3-13(11-15(14)19(22)23)18-9-5-12(6-10-18)17-7-1-2-8-17/h3-4,11-12H,1-2,5-10H2,(H,20,21)
InChIKeyLMJSORDBDFWOQU-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.36
Rot. Bonds4

About 2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid

2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid (PubChem CID 66736354) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
PubChem CID66736354
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(N3CCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O4/c20-16(21)14-4-3-13(11-15(14)19(22)23)18-9-5-12(6-10-18)17-7-1-2-8-17/h3-4,11-12H,1-2,5-10H2,(H,20,21)
InChIKeyLMJSORDBDFWOQU-UHFFFAOYSA-N
XLogP2.36
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 103496581
1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine
CID 59452871
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid
CID 103534328
4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid
CID 114410100
1-[5-(4-cyclopropylpiperazin-1-yl)-2-nitrophenyl]ethanone
CID 104613562
5-(4-cyclopropylpiperazin-1-yl)-2-nitrobenzamide
CID 151253767
4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride
CID 142790924
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
2-nitro-4-pyrrolidin-1-ylphenol
CID 57325180
4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzoic acid
CID 62369937
1-[1-(4-nitrophenyl)piperidin-4-yl]piperidine-4-carboxamide
CID 172592234

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid (CID 66736354) is 2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid is O=C(O)c1ccc(N2CCC(N3CCCC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid?
The InChIKey is LMJSORDBDFWOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-16(21)14-4-3-13(11-15(14)19(22)23)18-9-5-12(6-10-18)17-7-1-2-8-17/h3-4,11-12H,1-2,5-10H2,(H,20,21).
What are the key properties of 2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid?
2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 66736354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).