(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol

C11H14BrNO3 — CID 91335874

IUPAC(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol
SMILESNC1(C(O)(O)O)CCc2c(Br)cccc2C1
InChIInChI=1S/C11H14BrNO3/c12-9-3-1-2-7-6-10(13,11(14,15)16)5-4-8(7)9/h1-3,14-16H,4-6,13H2
InChIKeyJHMHBLZTEAGMLY-UHFFFAOYSA-N
MW288.14 g/mol
LogP0.27
Rot. Bonds1

About (2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol

(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol (PubChem CID 91335874) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is (2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol.

Molecular Properties

Compound Name(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol
PubChem CID91335874
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol
SMILESNC1(C(O)(O)O)CCc2c(Br)cccc2C1
InChIInChI=1S/C11H14BrNO3/c12-9-3-1-2-7-6-10(13,11(14,15)16)5-4-8(7)9/h1-3,14-16H,4-6,13H2
InChIKeyJHMHBLZTEAGMLY-UHFFFAOYSA-N
XLogP0.27
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanol
CID 58466784
(2-amino-8-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanol
CID 58466832
8-bromospiro[2,4-dihydro-1H-naphthalene-3,5'-4H-1,3-oxazole]-2'-amine
CID 89458507
2'-amino-8-bromospiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-4'-one
CID 71263668
N-[5-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]formamide
CID 58467128
4-bromospiro[1,3-dihydroindene-2,4'-cyclohexane]-1'-one
CID 21433537
2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate
CID 159010200
(1-aminocyclopentyl)-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119312752
(8'-bromospiro[1,4-dihydroimidazole-5,3'-2,4-dihydro-1H-naphthalene]-2-yl)cyanamide
CID 58467168
4-bromospiro[1,3-dihydroindene-2,2'-1,3-dioxole]
CID 166068229
methyl 1-amino-4-bromo-2,3-dihydroindene-1-carboxylate
CID 83913602
methyl 8-bromo-2-methyl-3,4-dihydro-1H-quinoline-2-carboxylate
CID 117193490

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol?
The IUPAC name of (2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol (CID 91335874) is (2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol.
What is the SMILES notation for (2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol?
The canonical SMILES for (2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol is NC1(C(O)(O)O)CCc2c(Br)cccc2C1.
What is the InChIKey of (2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol?
The InChIKey is JHMHBLZTEAGMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c12-9-3-1-2-7-6-10(13,11(14,15)16)5-4-8(7)9/h1-3,14-16H,4-6,13H2.
What are the key properties of (2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol?
(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol has a molecular weight of 288.14 g/mol, XLogP of 0.27, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanetriol is sourced from PubChem (CID 91335874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).