2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile

C19H17FN4O4 — CID 33277567

IUPAC2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C19H17FN4O4/c1-28-18-6-5-13(24(26)27)11-14(18)19(25)23-9-7-22(8-10-23)17-4-2-3-16(20)15(17)12-21/h2-6,11H,7-10H2,1H3
InChIKeyABSYSXIFIOSCAH-UHFFFAOYSA-N
MW384.37 g/mol
LogP2.58
Rot. Bonds4

About 2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile

2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 33277567) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
PubChem CID33277567
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Name2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C19H17FN4O4/c1-28-18-6-5-13(24(26)27)11-14(18)19(25)23-9-7-22(8-10-23)17-4-2-3-16(20)15(17)12-21/h2-6,11H,7-10H2,1H3
InChIKeyABSYSXIFIOSCAH-UHFFFAOYSA-N
XLogP2.58
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.58
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

2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 26261350
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile
CID 33482416
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338263

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile (CID 33277567) is 2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is ABSYSXIFIOSCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4/c1-28-18-6-5-13(24(26)27)11-14(18)19(25)23-9-7-22(8-10-23)17-4-2-3-16(20)15(17)12-21/h2-6,11H,7-10H2,1H3.
What are the key properties of 2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 384.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 33277567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).