3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid

C16H20N2O5 — CID 119185456

IUPAC3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid
SMILESCC(C)C1CCCCN1C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-10(2)14-5-3-4-6-17(14)15(19)11-7-12(16(20)21)9-13(8-11)18(22)23/h7-10,14H,3-6H2,1-2H3,(H,20,21)
InChIKeyDVRWTBIOSBXAGE-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.94
Rot. Bonds4

About 3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid

3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid (PubChem CID 119185456) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid
PubChem CID119185456
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid
SMILESCC(C)C1CCCCN1C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-10(2)14-5-3-4-6-17(14)15(19)11-7-12(16(20)21)9-13(8-11)18(22)23/h7-10,14H,3-6H2,1-2H3,(H,20,21)
InChIKeyDVRWTBIOSBXAGE-UHFFFAOYSA-N
XLogP2.94
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.94
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

[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 119179176
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399
3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid
CID 119182636
3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid
CID 119186866
1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate
CID 78595854
(4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
CID 59062464
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
(3-fluoro-5-nitrophenyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 171822623
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534
3-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 119183245

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid?
The IUPAC name of 3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid (CID 119185456) is 3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid is CC(C)C1CCCCN1C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid?
The InChIKey is DVRWTBIOSBXAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(2)14-5-3-4-6-17(14)15(19)11-7-12(16(20)21)9-13(8-11)18(22)23/h7-10,14H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid?
3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid has a molecular weight of 320.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 119185456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).