1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene

C12H15NO2 — CID 57430093

IUPAC1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
SMILESCC(C)COc1ccc(CN=C=O)cc1
InChIInChI=1S/C12H15NO2/c1-10(2)8-15-12-5-3-11(4-6-12)7-13-9-14/h3-6,10H,7-8H2,1-2H3
InChIKeyBPILZXNFTZZYJJ-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.56
Rot. Bonds5

About 1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene

1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene (PubChem CID 57430093) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
PubChem CID57430093
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
SMILESCC(C)COc1ccc(CN=C=O)cc1
InChIInChI=1S/C12H15NO2/c1-10(2)8-15-12-5-3-11(4-6-12)7-13-9-14/h3-6,10H,7-8H2,1-2H3
InChIKeyBPILZXNFTZZYJJ-UHFFFAOYSA-N
XLogP2.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.56
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

1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene
CID 163837675
2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene
CID 166666897
2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110913273
4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide
CID 114770545
1-(2-chloroethyl)-4-(2-methylpropoxy)benzene
CID 96658060
2-[4-(2-methylpropoxy)phenyl]ethanethiol
CID 95441132
2-[[4-(2-methylpropoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111076076
1-[(2R)-2-methylbutyl]-4-(2-methylpropoxy)benzene
CID 144625021
4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine
CID 175433531
N-(1-amino-2-methylpropan-2-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 119522663
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
1-butoxy-4-(2-isocyanatoethyl)benzene
CID 87185028

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene?
The IUPAC name of 1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene (CID 57430093) is 1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene.
What is the SMILES notation for 1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene?
The canonical SMILES for 1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene is CC(C)COc1ccc(CN=C=O)cc1.
What is the InChIKey of 1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene?
The InChIKey is BPILZXNFTZZYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-10(2)8-15-12-5-3-11(4-6-12)7-13-9-14/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene?
1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene has a molecular weight of 205.26 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene is sourced from PubChem (CID 57430093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).