2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene

C12H13NO3 — CID 117312016

IUPAC2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
SMILESCOc1cccc(OC)c1C1(N=C=O)CC1
InChIInChI=1S/C12H13NO3/c1-15-9-4-3-5-10(16-2)11(9)12(6-7-12)13-8-14/h3-5H,6-7H2,1-2H3
InChIKeyGQAQRWANLIXWLP-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.03
Rot. Bonds4

About 2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene

2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene (PubChem CID 117312016) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene.

Molecular Properties

Compound Name2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
PubChem CID117312016
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
SMILESCOc1cccc(OC)c1C1(N=C=O)CC1
InChIInChI=1S/C12H13NO3/c1-15-9-4-3-5-10(16-2)11(9)12(6-7-12)13-8-14/h3-5H,6-7H2,1-2H3
InChIKeyGQAQRWANLIXWLP-UHFFFAOYSA-N
XLogP2.03
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.03
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

3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808
2-(1-isocyanatocyclobutyl)-1-methoxy-3-methylsulfanylbenzene
CID 117376765
1-(1-fluoroethyl)-2-(1-isocyanatocyclobutyl)-3-methoxybenzene
CID 117375957
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
1-(1-isocyanatocyclopentyl)-2-methoxynaphthalene
CID 117421791
2-(1-isocyanatocyclobutyl)-1,4-dimethoxy-3-methylsulfanylbenzene
CID 117448038
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene?
The IUPAC name of 2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene (CID 117312016) is 2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene.
What is the SMILES notation for 2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene?
The canonical SMILES for 2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene is COc1cccc(OC)c1C1(N=C=O)CC1.
What is the InChIKey of 2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene?
The InChIKey is GQAQRWANLIXWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-15-9-4-3-5-10(16-2)11(9)12(6-7-12)13-8-14/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene?
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene has a molecular weight of 219.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene is sourced from PubChem (CID 117312016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).