1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol

C12H14BrNO4 — CID 3967761

IUPAC1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol
SMILES[C-]#[N+]CC(O)c1cc(OC)c(OC)c(OC)c1Br
InChIInChI=1S/C12H14BrNO4/c1-14-6-8(15)7-5-9(16-2)11(17-3)12(18-4)10(7)13/h5,8,15H,6H2,2-4H3
InChIKeyGVZYFWLBFUGGRN-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.43
Rot. Bonds5

About 1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol

1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol (PubChem CID 3967761) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol.

Molecular Properties

Compound Name1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol
PubChem CID3967761
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol
SMILES[C-]#[N+]CC(O)c1cc(OC)c(OC)c(OC)c1Br
InChIInChI=1S/C12H14BrNO4/c1-14-6-8(15)7-5-9(16-2)11(17-3)12(18-4)10(7)13/h5,8,15H,6H2,2-4H3
InChIKeyGVZYFWLBFUGGRN-UHFFFAOYSA-N
XLogP2.43
TPSA52.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol?
The IUPAC name of 1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol (CID 3967761) is 1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol.
What is the SMILES notation for 1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol?
The canonical SMILES for 1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol is [C-]#[N+]CC(O)c1cc(OC)c(OC)c(OC)c1Br.
What is the InChIKey of 1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol?
The InChIKey is GVZYFWLBFUGGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-14-6-8(15)7-5-9(16-2)11(17-3)12(18-4)10(7)13/h5,8,15H,6H2,2-4H3.
What are the key properties of 1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol?
1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol has a molecular weight of 316.15 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4,5-trimethoxyphenyl)-2-isocyanoethanol is sourced from PubChem (CID 3967761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).