1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid

C12H15N3O4 — CID 120963881

IUPAC1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid
SMILESNc1ccc([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C12H15N3O4/c13-9-1-2-10(15(18)19)11(7-9)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6,13H2,(H,16,17)
InChIKeyIVIKCFPQEWYTGK-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.48
Rot. Bonds3

About 1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid

1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid (PubChem CID 120963881) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid
PubChem CID120963881
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid
SMILESNc1ccc([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C12H15N3O4/c13-9-1-2-10(15(18)19)11(7-9)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6,13H2,(H,16,17)
InChIKeyIVIKCFPQEWYTGK-UHFFFAOYSA-N
XLogP1.48
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-(5-amino-2-nitrophenyl)azetidine-3-carboxylic acid
CID 122064571
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-(4-amino-2-methylphenyl)piperidine-4-carboxylic acid
CID 69043416
1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid
CID 141094694
3-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]-4-nitroaniline
CID 122139989
4-nitro-3-[(4S)-4-propoxyazepan-1-yl]aniline
CID 124626175
3-(3-methoxy-4-methylpiperidin-1-yl)-4-nitroaniline
CID 122159827
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid
CID 82995943
1-(6-amino-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79825655

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid (CID 120963881) is 1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid is Nc1ccc([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid?
The InChIKey is IVIKCFPQEWYTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-9-1-2-10(15(18)19)11(7-9)14-5-3-8(4-6-14)12(16)17/h1-2,7-8H,3-6,13H2,(H,16,17).
What are the key properties of 1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid?
1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 120963881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).