3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol

C10H12BrNO2 — CID 117398380

IUPAC3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol
SMILESNC1(Cc2ccc(Br)c(O)c2O)CC1
InChIInChI=1S/C10H12BrNO2/c11-7-2-1-6(8(13)9(7)14)5-10(12)3-4-10/h1-2,13-14H,3-5,12H2
InChIKeyHWBKOQXVJYOEAJ-UHFFFAOYSA-N
MW258.11 g/mol
LogP1.89
Rot. Bonds2

About 3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol

3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol (PubChem CID 117398380) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol.

Molecular Properties

Compound Name3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol
PubChem CID117398380
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol
SMILESNC1(Cc2ccc(Br)c(O)c2O)CC1
InChIInChI=1S/C10H12BrNO2/c11-7-2-1-6(8(13)9(7)14)5-10(12)3-4-10/h1-2,13-14H,3-5,12H2
InChIKeyHWBKOQXVJYOEAJ-UHFFFAOYSA-N
XLogP1.89
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(1-aminocyclopropyl)methyl]-2-fluorobenzene-1,3-diol
CID 117286707
2-[(1-aminocyclopropyl)methyl]-3-bromo-6-methylphenol
CID 117393343
5-[(1-aminocyclopropyl)methyl]-1H-indol-4-ol
CID 117290934
2-[(1-aminocyclopropyl)methyl]-4-bromo-5-methylphenol
CID 117393309
2-[(1-aminocyclopropyl)methyl]-4-bromo-6-methylphenol
CID 117393315
1-[(3-bromo-2,4-difluorophenyl)methyl]cyclopropan-1-amine
CID 117409349
2-[(1-aminocyclopropyl)methyl]benzene-1,4-diol
CID 117278051
1-[[3-bromo-4-(fluoromethyl)phenyl]methyl]cyclopropan-1-amine
CID 117398395
1-[(2-bromophenyl)methyl]cyclooctan-1-amine
CID 80603079
3-bromo-6-[2-(methylamino)ethyl]benzene-1,2-diol
CID 117367015
3-[(1-aminocyclopropyl)methyl]-1-bromo-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117477347
2-[(1-aminocyclopropyl)methyl]-5-(trifluoromethyl)phenol
CID 117333690

Frequently Asked Questions

What is the IUPAC name of 3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol?
The IUPAC name of 3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol (CID 117398380) is 3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol.
What is the SMILES notation for 3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol?
The canonical SMILES for 3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol is NC1(Cc2ccc(Br)c(O)c2O)CC1.
What is the InChIKey of 3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol?
The InChIKey is HWBKOQXVJYOEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c11-7-2-1-6(8(13)9(7)14)5-10(12)3-4-10/h1-2,13-14H,3-5,12H2.
What are the key properties of 3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol?
3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol has a molecular weight of 258.11 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-aminocyclopropyl)methyl]-6-bromobenzene-1,2-diol is sourced from PubChem (CID 117398380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).