1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile

C12H14N4O2 — CID 166081361

IUPAC1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N4O2/c13-8-9-4-6-15(7-5-9)11-3-1-2-10(14)12(11)16(17)18/h1-3,9H,4-7,14H2
InChIKeyMBOUWLWDYYHCDK-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.92
Rot. Bonds2

About 1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile

1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile (PubChem CID 166081361) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile
PubChem CID166081361
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N4O2/c13-8-9-4-6-15(7-5-9)11-3-1-2-10(14)12(11)16(17)18/h1-3,9H,4-7,14H2
InChIKeyMBOUWLWDYYHCDK-UHFFFAOYSA-N
XLogP1.92
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile (CID 166081361) is 1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile is N#CC1CCN(c2cccc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile?
The InChIKey is MBOUWLWDYYHCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-8-9-4-6-15(7-5-9)11-3-1-2-10(14)12(11)16(17)18/h1-3,9H,4-7,14H2.
What are the key properties of 1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile?
1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-nitrophenyl)piperidine-4-carbonitrile is sourced from PubChem (CID 166081361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).