7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran

C14H14ClNO2 — CID 117414054

IUPAC7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
SMILESO=C=NC1(c2cc(Cl)c3c(c2)CCO3)CCCC1
InChIInChI=1S/C14H14ClNO2/c15-12-8-11(7-10-3-6-18-13(10)12)14(16-9-17)4-1-2-5-14/h7-8H,1-6H2
InChIKeyOLAYXHPMAFQRKB-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.38
Rot. Bonds2

About 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran

7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran (PubChem CID 117414054) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
PubChem CID117414054
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
SMILESO=C=NC1(c2cc(Cl)c3c(c2)CCO3)CCCC1
InChIInChI=1S/C14H14ClNO2/c15-12-8-11(7-10-3-6-18-13(10)12)14(16-9-17)4-1-2-5-14/h7-8H,1-6H2
InChIKeyOLAYXHPMAFQRKB-UHFFFAOYSA-N
XLogP3.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.38
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

5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene
CID 117409208
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
[1-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)cyclohexyl]methanamine
CID 117418736
6-chloro-8-(1-isocyanatocyclopentyl)-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492671
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117476390
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene
CID 117330616
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672
8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 117492691
7-chloro-5-(1-isocyanatocyclopentyl)-4-methyl-1,3-benzodioxole
CID 117448718
2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
CID 117414213

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran (CID 117414054) is 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran is O=C=NC1(c2cc(Cl)c3c(c2)CCO3)CCCC1.
What is the InChIKey of 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran?
The InChIKey is OLAYXHPMAFQRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c15-12-8-11(7-10-3-6-18-13(10)12)14(16-9-17)4-1-2-5-14/h7-8H,1-6H2.
What are the key properties of 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran?
7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran has a molecular weight of 263.72 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 117414054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).