4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene

C12H12ClNO2 — CID 117348075

IUPAC4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1C1(N=C=O)CCC1
InChIInChI=1S/C12H12ClNO2/c1-16-11-4-3-9(13)7-10(11)12(14-8-15)5-2-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyVKXGYEMRHOTKLL-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.06
Rot. Bonds3

About 4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene

4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene (PubChem CID 117348075) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene.

Molecular Properties

Compound Name4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
PubChem CID117348075
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1C1(N=C=O)CCC1
InChIInChI=1S/C12H12ClNO2/c1-16-11-4-3-9(13)7-10(11)12(14-8-15)5-2-6-12/h3-4,7H,2,5-6H2,1H3
InChIKeyVKXGYEMRHOTKLL-UHFFFAOYSA-N
XLogP3.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.06
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-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
CID 117387543
4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene
CID 117471217
1-[3-(1-isocyanatocyclopentyl)-4-methoxyphenyl]pyrrolidine
CID 117462031
4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117459837
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene?
The IUPAC name of 4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene (CID 117348075) is 4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene.
What is the SMILES notation for 4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene?
The canonical SMILES for 4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene is COc1ccc(Cl)cc1C1(N=C=O)CCC1.
What is the InChIKey of 4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene?
The InChIKey is VKXGYEMRHOTKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-16-11-4-3-9(13)7-10(11)12(14-8-15)5-2-6-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene?
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene has a molecular weight of 237.69 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene is sourced from PubChem (CID 117348075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).