2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

C18H19N5O3 — CID 134031848

IUPAC2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C18H19N5O3/c1-26-17-5-4-16(23(24)25)11-15(17)13-21-7-9-22(10-8-21)18-14(12-19)3-2-6-20-18/h2-6,11H,7-10,13H2,1H3
InChIKeyZYIHABRGDRHAKX-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.19
Rot. Bonds5

About 2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 134031848) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID134031848
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C18H19N5O3/c1-26-17-5-4-16(23(24)25)11-15(17)13-21-7-9-22(10-8-21)18-14(12-19)3-2-6-20-18/h2-6,11H,7-10,13H2,1H3
InChIKeyZYIHABRGDRHAKX-UHFFFAOYSA-N
XLogP2.19
TPSA95.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031993
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate
CID 122157758
5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 30149597
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 10406576
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 31618852
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031869
1-[4-methoxy-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 8590975
2-[4-(5-nitro-2-phenoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55759471
2-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 86919321
1-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluoro-2-pyridinyl)piperazine
CID 165435291

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 134031848) is 2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is COc1ccc([N+](=O)[O-])cc1CN1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of 2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZYIHABRGDRHAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-26-17-5-4-16(23(24)25)11-15(17)13-21-7-9-22(10-8-21)18-14(12-19)3-2-6-20-18/h2-6,11H,7-10,13H2,1H3.
What are the key properties of 2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 353.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 134031848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).