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

C20H18Cl2N4O6 — CID 4601301

IUPAC[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(C)CN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18Cl2N4O6/c1-11-9-24(20(28)16-6-4-14(22)8-18(16)26(31)32)12(2)10-23(11)19(27)15-5-3-13(21)7-17(15)25(29)30/h3-8,11-12H,9-10H2,1-2H3
InChIKeyDBJTUDZOKODSPW-UHFFFAOYSA-N
MW481.29 g/mol
LogP4.18
Rot. Bonds4

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

[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone (PubChem CID 4601301) has the molecular formula C20H18Cl2N4O6 and a molecular weight of 481.29 g/mol. Its IUPAC name is [4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
PubChem CID4601301
Molecular FormulaC20H18Cl2N4O6
Molecular Weight481.29 g/mol
Exact Mass480.06
IUPAC Name[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(C)CN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18Cl2N4O6/c1-11-9-24(20(28)16-6-4-14(22)8-18(16)26(31)32)12(2)10-23(11)19(27)15-5-3-13(21)7-17(15)25(29)30/h3-8,11-12H,9-10H2,1-2H3
InChIKeyDBJTUDZOKODSPW-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'}

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Related Compounds

[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4-chloro-2-nitrophenyl)methanone
CID 81214135
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
4-(4-chloro-2-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63080255
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 79992842
2-[1-(4-chloro-2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681149
(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 114683265
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 115491876
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone?
The IUPAC name of [4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone (CID 4601301) is [4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone?
The canonical SMILES for [4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone is CC1CN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(C)CN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone?
The InChIKey is DBJTUDZOKODSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O6/c1-11-9-24(20(28)16-6-4-14(22)8-18(16)26(31)32)12(2)10-23(11)19(27)15-5-3-13(21)7-17(15)25(29)30/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of [4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone?
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-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-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 4601301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).