4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene

C14H17NO3 — CID 117370441

IUPAC4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
SMILESCOc1cc(C)c(C2(N=C=O)CC2)c(C)c1OC
InChIInChI=1S/C14H17NO3/c1-9-7-11(17-3)13(18-4)10(2)12(9)14(5-6-14)15-8-16/h7H,5-6H2,1-4H3
InChIKeyNZSXVOOCXVIFPD-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.65
Rot. Bonds4

About 4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene

4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene (PubChem CID 117370441) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene.

Molecular Properties

Compound Name4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
PubChem CID117370441
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
SMILESCOc1cc(C)c(C2(N=C=O)CC2)c(C)c1OC
InChIInChI=1S/C14H17NO3/c1-9-7-11(17-3)13(18-4)10(2)12(9)14(5-6-14)15-8-16/h7H,5-6H2,1-4H3
InChIKeyNZSXVOOCXVIFPD-UHFFFAOYSA-N
XLogP2.65
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.65
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-bromo-3-(1-isocyanatocyclopropyl)-1,2-dimethoxy-5-methylbenzene
CID 117496752
3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol
CID 117499069
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891
2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
CID 84797839
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
CID 117479756
2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 117392075

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene?
The IUPAC name of 4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene (CID 117370441) is 4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene.
What is the SMILES notation for 4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene?
The canonical SMILES for 4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene is COc1cc(C)c(C2(N=C=O)CC2)c(C)c1OC.
What is the InChIKey of 4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene?
The InChIKey is NZSXVOOCXVIFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-7-11(17-3)13(18-4)10(2)12(9)14(5-6-14)15-8-16/h7H,5-6H2,1-4H3.
What are the key properties of 4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene?
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene has a molecular weight of 247.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene is sourced from PubChem (CID 117370441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).