1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene

C13H17NO2 — CID 117312539

IUPAC1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene
SMILESCc1ccc(CN=C=O)c(OC(C)C)c1C
InChIInChI=1S/C13H17NO2/c1-9(2)16-13-11(4)10(3)5-6-12(13)7-14-8-15/h5-6,9H,7H2,1-4H3
InChIKeyJPUKHTLRVUARNH-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.93
Rot. Bonds4

About 1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene

1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene (PubChem CID 117312539) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene
PubChem CID117312539
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene
SMILESCc1ccc(CN=C=O)c(OC(C)C)c1C
InChIInChI=1S/C13H17NO2/c1-9(2)16-13-11(4)10(3)5-6-12(13)7-14-8-15/h5-6,9H,7H2,1-4H3
InChIKeyJPUKHTLRVUARNH-UHFFFAOYSA-N
XLogP2.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.93
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-(isocyanatomethyl)-2-methoxy-4-methylbenzene
CID 117302269
2-amino-3-(3,4-dimethyl-2-propan-2-yloxyphenyl)propanoic acid
CID 117381637
1-(isocyanatomethyl)-2,3-dimethoxy-4-(methoxymethyl)benzene
CID 117346512
1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene
CID 117430857
1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene
CID 117380860
1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
CID 117326264
3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene
CID 22057541
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
CID 57430093
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
1-(isocyanatomethyl)-3,4-dimethoxy-2-(methoxymethyl)benzene
CID 117346502

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene?
The IUPAC name of 1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene (CID 117312539) is 1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene.
What is the SMILES notation for 1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene?
The canonical SMILES for 1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene is Cc1ccc(CN=C=O)c(OC(C)C)c1C.
What is the InChIKey of 1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene?
The InChIKey is JPUKHTLRVUARNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)16-13-11(4)10(3)5-6-12(13)7-14-8-15/h5-6,9H,7H2,1-4H3.
What are the key properties of 1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene?
1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene has a molecular weight of 219.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-3,4-dimethyl-2-propan-2-yloxybenzene is sourced from PubChem (CID 117312539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).