1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene

C16H21NO3 — CID 117440481

IUPAC1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene
SMILESCOc1cc(C(C)(C)C)c(OC)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C16H21NO3/c1-15(2,3)12-8-11(19-4)9-13(14(12)20-5)16(6-7-16)17-10-18/h8-9H,6-7H2,1-5H3
InChIKeyCIEOQYSULBEBNI-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.33
Rot. Bonds4

About 1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene

1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene (PubChem CID 117440481) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene
PubChem CID117440481
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene
SMILESCOc1cc(C(C)(C)C)c(OC)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C16H21NO3/c1-15(2,3)12-8-11(19-4)9-13(14(12)20-5)16(6-7-16)17-10-18/h8-9H,6-7H2,1-5H3
InChIKeyCIEOQYSULBEBNI-UHFFFAOYSA-N
XLogP3.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.33
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

1-tert-butyl-3-(1-isocyanatocyclobutyl)-2,5-dimethoxybenzene
CID 117467580
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene
CID 117463302
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-methylsulfonylbenzene
CID 117478870
5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578
1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
CID 117436262
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
1-(3-tert-butyl-2,5-dimethoxyphenyl)cyclohexan-1-amine
CID 117470953
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene?
The IUPAC name of 1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene (CID 117440481) is 1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene.
What is the SMILES notation for 1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene?
The canonical SMILES for 1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene is COc1cc(C(C)(C)C)c(OC)c(C2(N=C=O)CC2)c1.
What is the InChIKey of 1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene?
The InChIKey is CIEOQYSULBEBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2,3)12-8-11(19-4)9-13(14(12)20-5)16(6-7-16)17-10-18/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene?
1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene has a molecular weight of 275.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-isocyanatocyclopropyl)-2,5-dimethoxybenzene is sourced from PubChem (CID 117440481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).