2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile

C14H16N4O3 — CID 62647342

IUPAC2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1cccc(C(=O)N2CCN(CC#N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-11-3-2-4-12(13(11)18(20)21)14(19)17-9-7-16(6-5-15)8-10-17/h2-4H,6-10H2,1H3
InChIKeyXAZRWWIHVDJNAN-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.18
Rot. Bonds3

About 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile

2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 62647342) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
PubChem CID62647342
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1cccc(C(=O)N2CCN(CC#N)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-11-3-2-4-12(13(11)18(20)21)14(19)17-9-7-16(6-5-15)8-10-17/h2-4H,6-10H2,1H3
InChIKeyXAZRWWIHVDJNAN-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-(3-methyl-2-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

(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
2-[4-(2-methyl-4-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 63336634
2-[4-(3-hydroxy-2-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 82829148
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252177
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572582
[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 86955093
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893338
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile (CID 62647342) is 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile is Cc1cccc(C(=O)N2CCN(CC#N)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is XAZRWWIHVDJNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-11-3-2-4-12(13(11)18(20)21)14(19)17-9-7-16(6-5-15)8-10-17/h2-4H,6-10H2,1H3.
What are the key properties of 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile?
2-[4-(3-methyl-2-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-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 62647342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).