7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran

C14H14BrNO2 — CID 117493003

IUPAC7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C3(N=C=O)CC3)cc(Br)c2O1
InChIInChI=1S/C14H14BrNO2/c1-13(2)7-9-5-10(6-11(15)12(9)18-13)14(3-4-14)16-8-17/h5-6H,3-4,7H2,1-2H3
InChIKeyDJDRWLLTHPHEQW-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.49
Rot. Bonds2

About 7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran

7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran (PubChem CID 117493003) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran
PubChem CID117493003
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C3(N=C=O)CC3)cc(Br)c2O1
InChIInChI=1S/C14H14BrNO2/c1-13(2)7-9-5-10(6-11(15)12(9)18-13)14(3-4-14)16-8-17/h5-6H,3-4,7H2,1-2H3
InChIKeyDJDRWLLTHPHEQW-UHFFFAOYSA-N
XLogP3.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran (CID 117493003) is 7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(C3(N=C=O)CC3)cc(Br)c2O1.
What is the InChIKey of 7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is DJDRWLLTHPHEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-13(2)7-9-5-10(6-11(15)12(9)18-13)14(3-4-14)16-8-17/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran?
7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 308.18 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(1-isocyanatocyclopropyl)-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 117493003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).