4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

C18H16Br2N2O4 — CID 163118945

IUPAC4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILES[O-][NH+](O)c1ccc([C@@H](Br)[C@H](Br)c2cccc3ccccc23)c([NH+]([O-])O)c1
InChIInChI=1S/C18H16Br2N2O4/c19-17(14-7-3-5-11-4-1-2-6-13(11)14)18(20)15-9-8-12(21(23)24)10-16(15)22(25)26/h1-10,17-18,21-23,25H/t17-,18-/m1/s1
InChIKeyAUTWLVANYGSCFW-QZTJIDSGSA-N
MW484.14 g/mol
LogP3.22
Rot. Bonds5

About 4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (PubChem CID 163118945) has the molecular formula C18H16Br2N2O4 and a molecular weight of 484.14 g/mol. Its IUPAC name is 4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

Molecular Properties

Compound Name4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
PubChem CID163118945
Molecular FormulaC18H16Br2N2O4
Molecular Weight484.14 g/mol
Exact Mass481.95
IUPAC Name4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILES[O-][NH+](O)c1ccc([C@@H](Br)[C@H](Br)c2cccc3ccccc23)c([NH+]([O-])O)c1
InChIInChI=1S/C18H16Br2N2O4/c19-17(14-7-3-5-11-4-1-2-6-13(11)14)18(20)15-9-8-12(21(23)24)10-16(15)22(25)26/h1-10,17-18,21-23,25H/t17-,18-/m1/s1
InChIKeyAUTWLVANYGSCFW-QZTJIDSGSA-N
XLogP3.22
TPSA95.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.14
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1S,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163118942
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
1-[bromo-(3,4-dichlorophenyl)methyl]naphthalene
CID 63444748
4-(1-bromo-1-naphthalen-1-ylpropan-2-yl)pyridine
CID 66455036
3-[bromo(naphthalen-1-yl)methyl]-2,5-dichlorothiophene
CID 63444904
(S)-(2-bromophenyl)-naphthalen-1-ylmethanol
CID 94601935
1-(4-bromopentan-2-yl)naphthalene
CID 64720152
1-[bromo-(3,4-dimethylphenyl)methyl]naphthalene
CID 63435816
1-N,3-N-dihydroxy-5-[[1-methyl-2-(1-naphthalen-1-ylethylcarbamoyl)cyclopropyl]methoxycarbonyl]benzene-1,3-diamine oxide
CID 22210301
2-chloro-2-naphthalen-1-ylacetyl chloride;methane
CID 174783201
(1R)-1-naphthalen-1-ylpropan-1-ol
CID 10877844
2,2-dichloro-1-naphthalen-1-ylethanol
CID 164892097

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The IUPAC name of 4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (CID 163118945) is 4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.
What is the SMILES notation for 4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The canonical SMILES for 4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is [O-][NH+](O)c1ccc([C@@H](Br)[C@H](Br)c2cccc3ccccc23)c([NH+]([O-])O)c1.
What is the InChIKey of 4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The InChIKey is AUTWLVANYGSCFW-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H16Br2N2O4/c19-17(14-7-3-5-11-4-1-2-6-13(11)14)18(20)15-9-8-12(21(23)24)10-16(15)22(25)26/h1-10,17-18,21-23,25H/t17-,18-/m1/s1.
What are the key properties of 4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide has a molecular weight of 484.14 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-1,2-dibromo-2-naphthalen-1-ylethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is sourced from PubChem (CID 163118945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).