N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine

C13H21N5O2 — CID 14654938

IUPACN,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine
SMILESCCN(CC)c1nc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-3-16(4-2)13-11(18(19)20)5-6-12(15-13)17-9-7-14-8-10-17/h5-6,14H,3-4,7-10H2,1-2H3
InChIKeyOBKVGKNMUFIGCA-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.25
Rot. Bonds5

About N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine

N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine (PubChem CID 14654938) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine
PubChem CID14654938
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC NameN,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine
SMILESCCN(CC)c1nc(N2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-3-16(4-2)13-11(18(19)20)5-6-12(15-13)17-9-7-14-8-10-17/h5-6,14H,3-4,7-10H2,1-2H3
InChIKeyOBKVGKNMUFIGCA-UHFFFAOYSA-N
XLogP1.25
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine?
The IUPAC name of N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine (CID 14654938) is N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine.
What is the SMILES notation for N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine?
The canonical SMILES for N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine is CCN(CC)c1nc(N2CCNCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine?
The InChIKey is OBKVGKNMUFIGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-3-16(4-2)13-11(18(19)20)5-6-12(15-13)17-9-7-14-8-10-17/h5-6,14H,3-4,7-10H2,1-2H3.
What are the key properties of N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine?
N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine has a molecular weight of 279.34 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine is sourced from PubChem (CID 14654938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).