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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Related Compounds

6-bromo-8-(1-isocyanatocyclopropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117494709
6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
CID 117360107
2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
CID 84807798
7-bromo-5-chloro-2,2-dimethyl-3H-1-benzofuran
CID 15052932
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
CID 117360106
6-(1-isocyanatocyclopropyl)-4-methyl-1,3-benzodioxole
CID 117309059
2-bromo-1-butan-2-yl-4-(1-isocyanatocyclopropyl)benzene
CID 117474514
2-amino-2-(7-bromo-2,2-dimethyl-3H-1-benzofuran-5-yl)ethanol
CID 84813640
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline
CID 117112559
5-chloro-2,2-dimethyl-N-(oxomethylidene)-3H-1-benzofuran-7-sulfonamide
CID 71330591

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).