6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran

C13H13NO3 — CID 117333993

IUPAC6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran
SMILESCOc1cc2c(cc1C1(N=C=O)CC1)OCC2
InChIInChI=1S/C13H13NO3/c1-16-12-6-9-2-5-17-11(9)7-10(12)13(3-4-13)14-8-15/h6-7H,2-5H2,1H3
InChIKeyGVFZJKFVJWIEFU-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.96
Rot. Bonds3

About 6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran

6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran (PubChem CID 117333993) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran
PubChem CID117333993
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran
SMILESCOc1cc2c(cc1C1(N=C=O)CC1)OCC2
InChIInChI=1S/C13H13NO3/c1-16-12-6-9-2-5-17-11(9)7-10(12)13(3-4-13)14-8-15/h6-7H,2-5H2,1H3
InChIKeyGVFZJKFVJWIEFU-UHFFFAOYSA-N
XLogP1.96
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran 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

7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
6-(1-isocyanatocyclobutyl)-5-methoxy-1,3-benzoxathiole
CID 117412599
1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
[1-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)cyclopentyl]methanamine
CID 82622946
1-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 84801136
4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzofuran
CID 117290052
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117416863
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
4-fluoro-6-(1-isocyanatocyclopropyl)-5-methoxy-1,3-benzodioxole
CID 117380373
4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane
CID 117435813

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran?
The IUPAC name of 6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran (CID 117333993) is 6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran?
The canonical SMILES for 6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran is COc1cc2c(cc1C1(N=C=O)CC1)OCC2.
What is the InChIKey of 6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran?
The InChIKey is GVFZJKFVJWIEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-16-12-6-9-2-5-17-11(9)7-10(12)13(3-4-13)14-8-15/h6-7H,2-5H2,1H3.
What are the key properties of 6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran?
6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran has a molecular weight of 231.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 117333993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).