5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene

C15H17NO — CID 117327358

IUPAC5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
SMILESO=C=NC1(c2ccc3c(c2)CCC3)CCCC1
InChIInChI=1S/C15H17NO/c17-11-16-15(8-1-2-9-15)14-7-6-12-4-3-5-13(12)10-14/h6-7,10H,1-5,8-9H2
InChIKeyDAPKXFUMQIBTGB-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.28
Rot. Bonds2

About 5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene

5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene (PubChem CID 117327358) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
PubChem CID117327358
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
SMILESO=C=NC1(c2ccc3c(c2)CCC3)CCCC1
InChIInChI=1S/C15H17NO/c17-11-16-15(8-1-2-9-15)14-7-6-12-4-3-5-13(12)10-14/h6-7,10H,1-5,8-9H2
InChIKeyDAPKXFUMQIBTGB-UHFFFAOYSA-N
XLogP3.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene
CID 117330616
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
2-fluoro-5-(1-isocyanatocyclopentyl)aniline
CID 117112640
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
7-(1-isocyanatocyclobutyl)-2-methyl-3,4-dihydro-2H-chromene
CID 117360076
7-(1-isocyanatocyclopropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 117327361
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
5-(1-isocyanatocyclobutyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 117330622
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
CID 117360106
6-(1-isocyanatocyclopropyl)-1-methyl-2,3-dihydroindole
CID 117305666
6-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
CID 117360107

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene?
The IUPAC name of 5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene (CID 117327358) is 5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene?
The canonical SMILES for 5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene is O=C=NC1(c2ccc3c(c2)CCC3)CCCC1.
What is the InChIKey of 5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene?
The InChIKey is DAPKXFUMQIBTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c17-11-16-15(8-1-2-9-15)14-7-6-12-4-3-5-13(12)10-14/h6-7,10H,1-5,8-9H2.
What are the key properties of 5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene?
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene has a molecular weight of 227.31 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene is sourced from PubChem (CID 117327358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).