2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol

C17H24BrN3O3 — CID 171294946

IUPAC2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c([C@@H](C2CCCCC2)N2CCNCC2)c1
InChIInChI=1S/C17H24BrN3O3/c18-15-11-13(21(23)24)10-14(17(15)22)16(12-4-2-1-3-5-12)20-8-6-19-7-9-20/h10-12,16,19,22H,1-9H2/t16-/m1/s1
InChIKeyPQLIKFHVFKSBRB-MRXNPFEDSA-N
MW398.30 g/mol
LogP3.59
Rot. Bonds4

About 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol

2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol (PubChem CID 171294946) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
PubChem CID171294946
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Name2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c([C@@H](C2CCCCC2)N2CCNCC2)c1
InChIInChI=1S/C17H24BrN3O3/c18-15-11-13(21(23)24)10-14(17(15)22)16(12-4-2-1-3-5-12)20-8-6-19-7-9-20/h10-12,16,19,22H,1-9H2/t16-/m1/s1
InChIKeyPQLIKFHVFKSBRB-MRXNPFEDSA-N
XLogP3.59
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
CID 171294941
2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171282331
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284859
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284857
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171291272
1-[(S)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171278647
2-bromo-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171282337
2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171294957
2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171294926
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284855

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol?
The IUPAC name of 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol (CID 171294946) is 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol.
What is the SMILES notation for 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol?
The canonical SMILES for 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol is O=[N+]([O-])c1cc(Br)c(O)c([C@@H](C2CCCCC2)N2CCNCC2)c1.
What is the InChIKey of 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol?
The InChIKey is PQLIKFHVFKSBRB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c18-15-11-13(21(23)24)10-14(17(15)22)16(12-4-2-1-3-5-12)20-8-6-19-7-9-20/h10-12,16,19,22H,1-9H2/t16-/m1/s1.
What are the key properties of 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol?
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol has a molecular weight of 398.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol is sourced from PubChem (CID 171294946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).