[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone

C15H13Cl2N3O4 — CID 133443241

IUPAC[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H13Cl2N3O4/c16-12-7-11(20(22)23)8-13(17)14(12)18-2-4-19(5-3-18)15(21)10-1-6-24-9-10/h1,6-9H,2-5H2
InChIKeyKUXGGUWHAXROLI-UHFFFAOYSA-N
MW370.19 g/mol
LogP3.46
Rot. Bonds3

About [4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone

[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone (PubChem CID 133443241) has the molecular formula C15H13Cl2N3O4 and a molecular weight of 370.19 g/mol. Its IUPAC name is [4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone
PubChem CID133443241
Molecular FormulaC15H13Cl2N3O4
Molecular Weight370.19 g/mol
Exact Mass369.03
IUPAC Name[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H13Cl2N3O4/c16-12-7-11(20(22)23)8-13(17)14(12)18-2-4-19(5-3-18)15(21)10-1-6-24-9-10/h1,6-9H,2-5H2
InChIKeyKUXGGUWHAXROLI-UHFFFAOYSA-N
XLogP3.46
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 133442562
[4-(4-chloro-2-nitrobenzoyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 32530577
(3,4-dichlorophenyl)-[4-(furan-3-carbonyl)piperazin-1-yl]methanone
CID 32530613
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 32528473
N-(4-chloro-3-nitrophenyl)-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 134048458
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
1-(furan-3-carbonyl)-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 35706548
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2888815

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone (CID 133443241) is [4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of [4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone?
The InChIKey is KUXGGUWHAXROLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O4/c16-12-7-11(20(22)23)8-13(17)14(12)18-2-4-19(5-3-18)15(21)10-1-6-24-9-10/h1,6-9H,2-5H2.
What are the key properties of [4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone?
[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone has a molecular weight of 370.19 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 133443241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).