2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile

C14H16N4O3 — CID 63336634

IUPAC2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C14H16N4O3/c1-11-10-12(18(20)21)2-3-13(11)14(19)17-8-6-16(5-4-15)7-9-17/h2-3,10H,5-9H2,1H3
InChIKeyPPTOEBFTHBNDFB-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.18
Rot. Bonds3

About 2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile

2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 63336634) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile
PubChem CID63336634
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C14H16N4O3/c1-11-10-12(18(20)21)2-3-13(11)14(19)17-8-6-16(5-4-15)7-9-17/h2-3,10H,5-9H2,1H3
InChIKeyPPTOEBFTHBNDFB-UHFFFAOYSA-N
XLogP1.18
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274
4-hydroxy-1-(2-methyl-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119252038
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 80667020
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 47280720
(3,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 79506096
2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 82829148
2-[4-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]acetonitrile
CID 103718195
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647514

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile (CID 63336634) is 2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile is Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is PPTOEBFTHBNDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-11-10-12(18(20)21)2-3-13(11)14(19)17-8-6-16(5-4-15)7-9-17/h2-3,10H,5-9H2,1H3.
What are the key properties of 2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile?
2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 288.31 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 63336634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).