2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol

C16H16ClN3O3 — CID 5134691

IUPAC2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C16H16ClN3O3/c17-12-5-6-13(15(11-12)20(22)23)18-7-9-19(10-8-18)14-3-1-2-4-16(14)21/h1-6,11,21H,7-10H2
InChIKeyQSFBNMBEIQKORM-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.28
Rot. Bonds3

About 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol (PubChem CID 5134691) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.77 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol.

Molecular Properties

Compound Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol
PubChem CID5134691
Molecular FormulaC16H16ClN3O3
Molecular Weight333.77 g/mol
Exact Mass333.09
IUPAC Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C16H16ClN3O3/c17-12-5-6-13(15(11-12)20(22)23)18-7-9-19(10-8-18)14-3-1-2-4-16(14)21/h1-6,11,21H,7-10H2
InChIKeyQSFBNMBEIQKORM-UHFFFAOYSA-N
XLogP3.28
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol?
The IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol (CID 5134691) is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol.
What is the SMILES notation for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol?
The canonical SMILES for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol is O=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol?
The InChIKey is QSFBNMBEIQKORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-12-5-6-13(15(11-12)20(22)23)18-7-9-19(10-8-18)14-3-1-2-4-16(14)21/h1-6,11,21H,7-10H2.
What are the key properties of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol?
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol has a molecular weight of 333.77 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]phenol is sourced from PubChem (CID 5134691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).