2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol

C14H19Cl2N3O3 — CID 133484653

IUPAC2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol
SMILESCCC(CO)N1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H19Cl2N3O3/c1-2-10(9-20)17-3-5-18(6-4-17)14-12(15)7-11(19(21)22)8-13(14)16/h7-8,10,20H,2-6,9H2,1H3
InChIKeyDJGMBKBOHUMZNC-UHFFFAOYSA-N
MW348.23 g/mol
LogP2.79
Rot. Bonds5

About 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol

2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol (PubChem CID 133484653) has the molecular formula C14H19Cl2N3O3 and a molecular weight of 348.23 g/mol. Its IUPAC name is 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Name2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol
PubChem CID133484653
Molecular FormulaC14H19Cl2N3O3
Molecular Weight348.23 g/mol
Exact Mass347.08
IUPAC Name2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol
SMILESCCC(CO)N1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H19Cl2N3O3/c1-2-10(9-20)17-3-5-18(6-4-17)14-12(15)7-11(19(21)22)8-13(14)16/h7-8,10,20H,2-6,9H2,1H3
InChIKeyDJGMBKBOHUMZNC-UHFFFAOYSA-N
XLogP2.79
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol?
The IUPAC name of 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol (CID 133484653) is 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol.
What is the SMILES notation for 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol?
The canonical SMILES for 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol is CCC(CO)N1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol?
The InChIKey is DJGMBKBOHUMZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O3/c1-2-10(9-20)17-3-5-18(6-4-17)14-12(15)7-11(19(21)22)8-13(14)16/h7-8,10,20H,2-6,9H2,1H3.
What are the key properties of 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol?
2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol has a molecular weight of 348.23 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol is sourced from PubChem (CID 133484653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).