6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile

C17H15N5O3 — CID 122132156

IUPAC6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C17H15N5O3/c18-12-14-2-1-3-16(19-14)20-8-10-21(11-9-20)17(23)13-4-6-15(7-5-13)22(24)25/h1-7H,8-11H2
InChIKeySTLBZDJWJYIEAN-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.82
Rot. Bonds3

About 6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile

6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 122132156) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile
PubChem CID122132156
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C17H15N5O3/c18-12-14-2-1-3-16(19-14)20-8-10-21(11-9-20)17(23)13-4-6-15(7-5-13)22(24)25/h1-7H,8-11H2
InChIKeySTLBZDJWJYIEAN-UHFFFAOYSA-N
XLogP1.82
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
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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Related Compounds

[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
6-[4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 72855974
6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 64594721
(4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344326
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 108754718
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526442
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 121053475
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
5-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122054893
[4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 7292522

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile (CID 122132156) is 6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile is N#Cc1cccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1.
What is the InChIKey of 6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is STLBZDJWJYIEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c18-12-14-2-1-3-16(19-14)20-8-10-21(11-9-20)17(23)13-4-6-15(7-5-13)22(24)25/h1-7H,8-11H2.
What are the key properties of 6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile?
6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 337.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 122132156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).