1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene

C14H16ClNO3 — CID 117452286

IUPAC1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
SMILESCOc1c(Cl)cc(C2(N=C=O)CCC2)c(C)c1OC
InChIInChI=1S/C14H16ClNO3/c1-9-10(14(16-8-17)5-4-6-14)7-11(15)13(19-3)12(9)18-2/h7H,4-6H2,1-3H3
InChIKeyQBJPLVGRQSMKEB-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.38
Rot. Bonds4

About 1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene

1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene (PubChem CID 117452286) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
PubChem CID117452286
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
SMILESCOc1c(Cl)cc(C2(N=C=O)CCC2)c(C)c1OC
InChIInChI=1S/C14H16ClNO3/c1-9-10(14(16-8-17)5-4-6-14)7-11(15)13(19-3)12(9)18-2/h7H,4-6H2,1-3H3
InChIKeyQBJPLVGRQSMKEB-UHFFFAOYSA-N
XLogP3.38
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(1-isocyanatocyclobutyl)-2-methoxy-3-methylphenol
CID 117422804
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
CID 117431843
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene?
The IUPAC name of 1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene (CID 117452286) is 1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene.
What is the SMILES notation for 1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene?
The canonical SMILES for 1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene is COc1c(Cl)cc(C2(N=C=O)CCC2)c(C)c1OC.
What is the InChIKey of 1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene?
The InChIKey is QBJPLVGRQSMKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9-10(14(16-8-17)5-4-6-14)7-11(15)13(19-3)12(9)18-2/h7H,4-6H2,1-3H3.
What are the key properties of 1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene?
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene has a molecular weight of 281.74 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene is sourced from PubChem (CID 117452286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).