[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone

C20H18Cl2N4O6 — CID 5105037

IUPAC[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C(C)CN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H18Cl2N4O6/c1-11-9-24(20(28)16-8-14(22)4-6-18(16)26(31)32)12(2)10-23(11)19(27)15-7-13(21)3-5-17(15)25(29)30/h3-8,11-12H,9-10H2,1-2H3
InChIKeyVELJWYUWYQMAQF-UHFFFAOYSA-N
MW481.29 g/mol
LogP4.18
Rot. Bonds4

About [4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone

[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone (PubChem CID 5105037) has the molecular formula C20H18Cl2N4O6 and a molecular weight of 481.29 g/mol. Its IUPAC name is [4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
PubChem CID5105037
Molecular FormulaC20H18Cl2N4O6
Molecular Weight481.29 g/mol
Exact Mass480.06
IUPAC Name[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C(C)CN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H18Cl2N4O6/c1-11-9-24(20(28)16-8-14(22)4-6-18(16)26(31)32)12(2)10-23(11)19(27)15-7-13(21)3-5-17(15)25(29)30/h3-8,11-12H,9-10H2,1-2H3
InChIKeyVELJWYUWYQMAQF-UHFFFAOYSA-N
XLogP4.18
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 54.18
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'}

Analyze [4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone 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-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 115491876
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone
CID 81213687
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611698
1-(5-chloro-2-nitrobenzoyl)-4-methylpyrrolidin-2-one
CID 63101456
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
(5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026023
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone
CID 82752358
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone?
The IUPAC name of [4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone (CID 5105037) is [4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for [4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone?
The canonical SMILES for [4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone is CC1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C(C)CN1C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone?
The InChIKey is VELJWYUWYQMAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O6/c1-11-9-24(20(28)16-8-14(22)4-6-18(16)26(31)32)12(2)10-23(11)19(27)15-7-13(21)3-5-17(15)25(29)30/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of [4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone?
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone has a molecular weight of 481.29 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 5105037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).