5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene

C15H16ClNO — CID 117409208

IUPAC5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene
SMILESO=C=NC1(c2cc(Cl)c3c(c2)CCCC3)CCC1
InChIInChI=1S/C15H16ClNO/c16-14-9-12(15(17-10-18)6-3-7-15)8-11-4-1-2-5-13(11)14/h8-9H,1-7H2
InChIKeyJZKHVWBEUSGXAV-UHFFFAOYSA-N
MW261.75 g/mol
LogP3.93
Rot. Bonds2

About 5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene

5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 117409208) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID117409208
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene
SMILESO=C=NC1(c2cc(Cl)c3c(c2)CCCC3)CCC1
InChIInChI=1S/C15H16ClNO/c16-14-9-12(15(17-10-18)6-3-7-15)8-11-4-1-2-5-13(11)14/h8-9H,1-7H2
InChIKeyJZKHVWBEUSGXAV-UHFFFAOYSA-N
XLogP3.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 53.93
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-chloro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
CID 117414054
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene
CID 117471230
3-bromo-1-(1-isocyanatocyclopropyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117493014
2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
CID 117414213
6-(1-isocyanatocyclopentyl)-7-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalene
CID 117459832
7-(1-isocyanatocyclobutyl)-3,4-dihydro-1H-isochromene
CID 117330616
1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene
CID 117378046
4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 117296989

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene (CID 117409208) is 5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene is O=C=NC1(c2cc(Cl)c3c(c2)CCCC3)CCC1.
What is the InChIKey of 5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JZKHVWBEUSGXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c16-14-9-12(15(17-10-18)6-3-7-15)8-11-4-1-2-5-13(11)14/h8-9H,1-7H2.
What are the key properties of 5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene?
5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 261.75 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 117409208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).