4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid

C14H19N3O4 — CID 82769553

IUPAC4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCCN2CCCCC2)c1
InChIInChI=1S/C14H19N3O4/c18-14(19)11-4-5-13(17(20)21)12(10-11)15-6-9-16-7-2-1-3-8-16/h4-5,10,15H,1-3,6-9H2,(H,18,19)
InChIKeyZXYJINLJCGWPGD-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.19
Rot. Bonds6

About 4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid

4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid (PubChem CID 82769553) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
PubChem CID82769553
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCCN2CCCCC2)c1
InChIInChI=1S/C14H19N3O4/c18-14(19)11-4-5-13(17(20)21)12(10-11)15-6-9-16-7-2-1-3-8-16/h4-5,10,15H,1-3,6-9H2,(H,18,19)
InChIKeyZXYJINLJCGWPGD-UHFFFAOYSA-N
XLogP2.19
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
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

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CID 82770375
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CID 82784160
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CID 60658869
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
5-bromo-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 65343244
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 114187767
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
3-nitroso-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 174874628
4-nitro-3-(3-sulfamoylpropylamino)benzoic acid
CID 82783956
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
N-(2-morpholin-4-ylethyl)-2-nitro-5-pyrrolidin-1-ylaniline
CID 2915968

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid?
The IUPAC name of 4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid (CID 82769553) is 4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid.
What is the SMILES notation for 4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid?
The canonical SMILES for 4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(NCCN2CCCCC2)c1.
What is the InChIKey of 4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid?
The InChIKey is ZXYJINLJCGWPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-14(19)11-4-5-13(17(20)21)12(10-11)15-6-9-16-7-2-1-3-8-16/h4-5,10,15H,1-3,6-9H2,(H,18,19).
What are the key properties of 4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid?
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid is sourced from PubChem (CID 82769553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).