4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene

C12H15NO2 — CID 82283009

IUPAC4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
SMILESCOc1ccc(CN=C=O)cc1C(C)C
InChIInChI=1S/C12H15NO2/c1-9(2)11-6-10(7-13-8-14)4-5-12(11)15-3/h4-6,9H,7H2,1-3H3
InChIKeyUUHVJAZSIAMHKK-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.65
Rot. Bonds4

About 4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene

4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene (PubChem CID 82283009) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene.

Molecular Properties

Compound Name4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
PubChem CID82283009
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
SMILESCOc1ccc(CN=C=O)cc1C(C)C
InChIInChI=1S/C12H15NO2/c1-9(2)11-6-10(7-13-8-14)4-5-12(11)15-3/h4-6,9H,7H2,1-3H3
InChIKeyUUHVJAZSIAMHKK-UHFFFAOYSA-N
XLogP2.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.65
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

4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene
CID 22507326
1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene
CID 117351956
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-propan-2-ylbenzene
CID 117351955
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene
CID 117370516
2-(4-methoxy-3-propan-2-ylphenyl)ethanethiol
CID 82126770
3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine
CID 115215710
tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate
CID 117445984
1-methoxy-4-(4-methylpentyl)-2-propan-2-ylbenzene
CID 163377100
(4-methoxy-3-propan-2-ylphenyl)methyl 2-aminopropanoate
CID 112510480
N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166361
4-[(4-methoxy-3-propan-2-ylphenyl)methyl-methylamino]butan-1-ol
CID 115217660

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene?
The IUPAC name of 4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene (CID 82283009) is 4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene.
What is the SMILES notation for 4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene?
The canonical SMILES for 4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene is COc1ccc(CN=C=O)cc1C(C)C.
What is the InChIKey of 4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene?
The InChIKey is UUHVJAZSIAMHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(2)11-6-10(7-13-8-14)4-5-12(11)15-3/h4-6,9H,7H2,1-3H3.
What are the key properties of 4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene?
4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene has a molecular weight of 205.26 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene is sourced from PubChem (CID 82283009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).