5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile

C21H22N4O6 — CID 56772561

IUPAC5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
SMILESCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc(OC)c1OC
InChIInChI=1S/C21H22N4O6/c1-29-18-11-14(12-19(30-2)20(18)31-3)21(26)24-8-6-23(7-9-24)17-5-4-16(25(27)28)10-15(17)13-22/h4-5,10-12H,6-9H2,1-3H3
InChIKeyGKMMDCFPAMAXLF-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.45
Rot. Bonds6

About 5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile

5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 56772561) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
PubChem CID56772561
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
SMILESCOc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc(OC)c1OC
InChIInChI=1S/C21H22N4O6/c1-29-18-11-14(12-19(30-2)20(18)31-3)21(26)24-8-6-23(7-9-24)17-5-4-16(25(27)28)10-15(17)13-22/h4-5,10-12H,6-9H2,1-3H3
InChIKeyGKMMDCFPAMAXLF-UHFFFAOYSA-N
XLogP2.45
TPSA118.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5131579
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772537
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
(5-nitrothiophen-2-yl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 46464753
4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
CID 78818906
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199641
4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid
CID 90110418

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile (CID 56772561) is 5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile is COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc(OC)c1OC.
What is the InChIKey of 5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is GKMMDCFPAMAXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-29-18-11-14(12-19(30-2)20(18)31-3)21(26)24-8-6-23(7-9-24)17-5-4-16(25(27)28)10-15(17)13-22/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of 5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile?
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 426.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 56772561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).