2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene

C16H18ClNO2 — CID 117471227

IUPAC2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2ccc(OC3CCC3)c(Cl)c2)CCCC1
InChIInChI=1S/C16H18ClNO2/c17-14-10-12(16(18-11-19)8-1-2-9-16)6-7-15(14)20-13-4-3-5-13/h6-7,10,13H,1-5,8-9H2
InChIKeyNZEMGLOHPAIIED-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.38
Rot. Bonds4

About 2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene

2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene (PubChem CID 117471227) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
PubChem CID117471227
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2ccc(OC3CCC3)c(Cl)c2)CCCC1
InChIInChI=1S/C16H18ClNO2/c17-14-10-12(16(18-11-19)8-1-2-9-16)6-7-15(14)20-13-4-3-5-13/h6-7,10,13H,1-5,8-9H2
InChIKeyNZEMGLOHPAIIED-UHFFFAOYSA-N
XLogP4.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.38
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

2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814
2-chloro-1-cyclopropylsulfanyl-4-(1-isocyanatocyclopentyl)benzene
CID 117474103
1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117471226
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
1-(3-chloro-4-cyclopentyloxyphenyl)cyclopentane-1-carboxylic acid
CID 117493650
1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene
CID 117330574
2-chloro-4-(1-isocyanatocyclopentyl)-1-propan-2-ylbenzene
CID 117414213
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
2-[1-(3-chloro-4-cyclobutyloxyphenyl)cyclopropyl]acetic acid
CID 117450821
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 117438708

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene (CID 117471227) is 2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2ccc(OC3CCC3)c(Cl)c2)CCCC1.
What is the InChIKey of 2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene?
The InChIKey is NZEMGLOHPAIIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-14-10-12(16(18-11-19)8-1-2-9-16)6-7-15(14)20-13-4-3-5-13/h6-7,10,13H,1-5,8-9H2.
What are the key properties of 2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene?
2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene has a molecular weight of 291.78 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117471227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).