2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride

C14H20BrCl2N3O3 — CID 171294941

IUPAC2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(Br)c(O)c([C@@H](C2CC2)N2CCNCC2)c1
InChIInChI=1S/C14H18BrN3O3.2ClH/c15-12-8-10(18(20)21)7-11(14(12)19)13(9-1-2-9)17-5-3-16-4-6-17;;/h7-9,13,16,19H,1-6H2;2*1H/t13-;;/m1../s1
InChIKeyQLAROEOUMNKECV-FFXKMJQXSA-N
MW429.14 g/mol
LogP3.26
Rot. Bonds4

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

2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride (PubChem CID 171294941) has the molecular formula C14H20BrCl2N3O3 and a molecular weight of 429.14 g/mol. Its IUPAC name is 2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
PubChem CID171294941
Molecular FormulaC14H20BrCl2N3O3
Molecular Weight429.14 g/mol
Exact Mass427.01
IUPAC Name2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(Br)c(O)c([C@@H](C2CC2)N2CCNCC2)c1
InChIInChI=1S/C14H18BrN3O3.2ClH/c15-12-8-10(18(20)21)7-11(14(12)19)13(9-1-2-9)17-5-3-16-4-6-17;;/h7-9,13,16,19H,1-6H2;2*1H/t13-;;/m1../s1
InChIKeyQLAROEOUMNKECV-FFXKMJQXSA-N
XLogP3.26
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.14
LogP ≤ 53.26
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)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171294946
2-bromo-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171282331
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-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284855
2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171294926
3-bromo-5-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301329
3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171298849
2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171299018
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284857
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284859
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride?
The IUPAC name of 2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride (CID 171294941) is 2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride.
What is the SMILES notation for 2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride?
The canonical SMILES for 2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc(Br)c(O)c([C@@H](C2CC2)N2CCNCC2)c1.
What is the InChIKey of 2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride?
The InChIKey is QLAROEOUMNKECV-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H18BrN3O3.2ClH/c15-12-8-10(18(20)21)7-11(14(12)19)13(9-1-2-9)17-5-3-16-4-6-17;;/h7-9,13,16,19H,1-6H2;2*1H/t13-;;/m1../s1.
What are the key properties of 2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride?
2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride has a molecular weight of 429.14 g/mol, XLogP of 3.26, 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)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride is sourced from PubChem (CID 171294941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).