3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol

C14H14BrNO2 — CID 117493014

IUPAC3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESO=C=NC1(c2c(O)c(Br)cc3c2CCCC3)CC1
InChIInChI=1S/C14H14BrNO2/c15-11-7-9-3-1-2-4-10(9)12(13(11)18)14(5-6-14)16-8-17/h7,18H,1-6H2
InChIKeyQFQKXEUKTJTORR-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.36
Rot. Bonds2

About 3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol

3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 117493014) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID117493014
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESO=C=NC1(c2c(O)c(Br)cc3c2CCCC3)CC1
InChIInChI=1S/C14H14BrNO2/c15-11-7-9-3-1-2-4-10(9)12(13(11)18)14(5-6-14)16-8-17/h7,18H,1-6H2
InChIKeyQFQKXEUKTJTORR-UHFFFAOYSA-N
XLogP3.36
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol 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-Bromo-4-fluoro-6-(1-isocyanatocyclopropyl)phenol
CID 84809461
2-Bromo-6-fluoro-5-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117460516
6-Bromo-4-fluoro-2-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117460519
6-Bromo-4-fluoro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117482924
6-Bromo-4-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
CID 117499133
2-Bromo-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol
CID 117505557
2-Bromo-4-(1-isocyanatocyclopropyl)-6-(trifluoromethyl)phenol
CID 117505559
2-Bromo-6-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)phenol
CID 117505561
2-Bromo-6-(1-isocyanatocyclobutyl)-4-(trifluoromethyl)phenol
CID 117513335
2-Bromo-6-(1-isocyanatocyclopentyl)-4-(trifluoromethyl)phenol
CID 117517671
2-(Aminomethyl)-6-bromo-3,4-dimethylphenol
CID 84029270
1-(Aminomethyl)-3-bromo-5,6,7,8-tetrahydronaphthalen-2-ol
CID 84031549

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol (CID 117493014) is 3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol is O=C=NC1(c2c(O)c(Br)cc3c2CCCC3)CC1.
What is the InChIKey of 3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is QFQKXEUKTJTORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c15-11-7-9-3-1-2-4-10(9)12(13(11)18)14(5-6-14)16-8-17/h7,18H,1-6H2.
What are the key properties of 3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 308.18 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 117493014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).