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

C15H20N2O4 — CID 103496581

IUPAC2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid
SMILESCC(C)C1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H20N2O4/c1-10(2)11-5-7-16(8-6-11)12-3-4-13(15(18)19)14(9-12)17(20)21/h3-4,9-11H,5-8H2,1-2H3,(H,18,19)
InChIKeyKBLKSQVLIGDMTB-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.17
Rot. Bonds4

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

2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid (PubChem CID 103496581) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid
PubChem CID103496581
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid
SMILESCC(C)C1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H20N2O4/c1-10(2)11-5-7-16(8-6-11)12-3-4-13(15(18)19)14(9-12)17(20)21/h3-4,9-11H,5-8H2,1-2H3,(H,18,19)
InChIKeyKBLKSQVLIGDMTB-UHFFFAOYSA-N
XLogP3.17
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.17
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

2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 66736354
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid
CID 103534328
4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride
CID 142790924
4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid
CID 114410100
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid (CID 103496581) is 2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid is CC(C)C1CCN(c2ccc(C(=O)O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid?
The InChIKey is KBLKSQVLIGDMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(2)11-5-7-16(8-6-11)12-3-4-13(15(18)19)14(9-12)17(20)21/h3-4,9-11H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid?
2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid has a molecular weight of 292.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 103496581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).