3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol

C12H12BrNO4 — CID 117499069

IUPAC3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol
SMILESCOc1cc(Br)c(C2(N=C=O)CC2)c(O)c1OC
InChIInChI=1S/C12H12BrNO4/c1-17-8-5-7(13)9(10(16)11(8)18-2)12(3-4-12)14-6-15/h5,16H,3-4H2,1-2H3
InChIKeyGUTDYVXZLFHPBU-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.50
Rot. Bonds4

About 3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol

3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol (PubChem CID 117499069) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is 3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol.

Molecular Properties

Compound Name3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol
PubChem CID117499069
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Name3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol
SMILESCOc1cc(Br)c(C2(N=C=O)CC2)c(O)c1OC
InChIInChI=1S/C12H12BrNO4/c1-17-8-5-7(13)9(10(16)11(8)18-2)12(3-4-12)14-6-15/h5,16H,3-4H2,1-2H3
InChIKeyGUTDYVXZLFHPBU-UHFFFAOYSA-N
XLogP2.50
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol 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

4-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene
CID 117496752
5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
CID 117479756
3-bromo-2-(1-hydroxycyclopropyl)-5,6-dimethoxyphenol
CID 117466714
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol
CID 117351780
5-bromo-4-fluoro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117464546
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
1-(6-bromo-2,3,4-trimethoxyphenyl)cyclopropan-1-ol
CID 117487902
1-bromo-3-fluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117482922

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol?
The IUPAC name of 3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol (CID 117499069) is 3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol.
What is the SMILES notation for 3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol?
The canonical SMILES for 3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol is COc1cc(Br)c(C2(N=C=O)CC2)c(O)c1OC.
What is the InChIKey of 3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol?
The InChIKey is GUTDYVXZLFHPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-17-8-5-7(13)9(10(16)11(8)18-2)12(3-4-12)14-6-15/h5,16H,3-4H2,1-2H3.
What are the key properties of 3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol?
3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol has a molecular weight of 314.14 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol is sourced from PubChem (CID 117499069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).