1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene

C13H16ClNO2 — CID 117387399

IUPAC1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1c(CN=C=O)cc(Cl)cc1C(C)(C)C
InChIInChI=1S/C13H16ClNO2/c1-13(2,3)11-6-10(14)5-9(7-15-8-16)12(11)17-4/h5-6H,7H2,1-4H3
InChIKeyXSYRDYVYYSBTHO-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.48
Rot. Bonds3

About 1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene

1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene (PubChem CID 117387399) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene
PubChem CID117387399
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene
SMILESCOc1c(CN=C=O)cc(Cl)cc1C(C)(C)C
InChIInChI=1S/C13H16ClNO2/c1-13(2,3)11-6-10(14)5-9(7-15-8-16)12(11)17-4/h5-6H,7H2,1-4H3
InChIKeyXSYRDYVYYSBTHO-UHFFFAOYSA-N
XLogP3.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.48
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

3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117392169
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
CID 117326264
1-[(3-tert-butyl-5-chloro-2-methoxyphenyl)methyl]cyclopropan-1-ol
CID 117425603
5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene
CID 95454529
5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117364180
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170
3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
CID 117302269
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1,2,5-trichloro-3-(isocyanatomethyl)benzene
CID 21478113

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene?
The IUPAC name of 1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene (CID 117387399) is 1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene.
What is the SMILES notation for 1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene?
The canonical SMILES for 1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene is COc1c(CN=C=O)cc(Cl)cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene?
The InChIKey is XSYRDYVYYSBTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-13(2,3)11-6-10(14)5-9(7-15-8-16)12(11)17-4/h5-6H,7H2,1-4H3.
What are the key properties of 1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene?
1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene has a molecular weight of 253.73 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene is sourced from PubChem (CID 117387399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).