(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C18H18BrN3O4 — CID 60550689

IUPAC(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(Br)c(O)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C18H18BrN3O4/c1-12-10-15(17(23)16(19)11-12)18(24)21-8-6-20(7-9-21)13-2-4-14(5-3-13)22(25)26/h2-5,10-11,23H,6-9H2,1H3
InChIKeyYEYMYKIMSPEOSJ-UHFFFAOYSA-N
MW420.26 g/mol
LogP3.33
Rot. Bonds3

About (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 60550689) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID60550689
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(Br)c(O)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C18H18BrN3O4/c1-12-10-15(17(23)16(19)11-12)18(24)21-8-6-20(7-9-21)13-2-4-14(5-3-13)22(25)26/h2-5,10-11,23H,6-9H2,1H3
InChIKeyYEYMYKIMSPEOSJ-UHFFFAOYSA-N
XLogP3.33
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.33
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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Related Compounds

(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(3-bromo-2-hydroxy-5-methylphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 60550718
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4234623
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
(4-bromo-5-ethylthiophen-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970245
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 60550689) is (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1cc(Br)c(O)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is YEYMYKIMSPEOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-12-10-15(17(23)16(19)11-12)18(24)21-8-6-20(7-9-21)13-2-4-14(5-3-13)22(25)26/h2-5,10-11,23H,6-9H2,1H3.
What are the key properties of (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 420.26 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 60550689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).