[isocyanato(2-methylpropoxy)methyl]benzene

C12H15NO2 — CID 87956015

IUPAC[isocyanato(2-methylpropoxy)methyl]benzene
SMILESCC(C)COC(N=C=O)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-10(2)8-15-12(13-9-14)11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3
InChIKeyZCZOOSDZQBHQCH-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.69
Rot. Bonds5

About [isocyanato(2-methylpropoxy)methyl]benzene

[isocyanato(2-methylpropoxy)methyl]benzene (PubChem CID 87956015) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is [isocyanato(2-methylpropoxy)methyl]benzene.

Molecular Properties

Compound Name[isocyanato(2-methylpropoxy)methyl]benzene
PubChem CID87956015
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name[isocyanato(2-methylpropoxy)methyl]benzene
SMILESCC(C)COC(N=C=O)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-10(2)8-15-12(13-9-14)11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3
InChIKeyZCZOOSDZQBHQCH-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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

[(1S)-1-isocyanatoethyl]benzene
CID 2724173
(2-isocyanato-1-phenylpropyl)benzene
CID 91369259
3-(2-methylpropoxy)-3-phenylpropanoic acid
CID 114988873
(2R)-2-isocyanato-2-phenylacetonitrile
CID 124604601
(2S)-2-(2-methylpropoxy)-1,2-diphenylethanone
CID 736037
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
(2S)-2-isocyanato-2-phenylacetic acid
CID 87542964
2-[2-(2-methylpropoxy)ethoxy]-1-phenylpropan-1-ol
CID 106448681
[(2S)-1-propan-2-yloxypropan-2-yl]benzene
CID 157034832
isocyanatomethyl 2-isocyanato-2-phenylacetate
CID 153448864
[(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene
CID 10610250
benzhydryl 4-hydroxy-2-isocyanatobutanoate;hydrate
CID 174257808

Frequently Asked Questions

What is the IUPAC name of [isocyanato(2-methylpropoxy)methyl]benzene?
The IUPAC name of [isocyanato(2-methylpropoxy)methyl]benzene (CID 87956015) is [isocyanato(2-methylpropoxy)methyl]benzene.
What is the SMILES notation for [isocyanato(2-methylpropoxy)methyl]benzene?
The canonical SMILES for [isocyanato(2-methylpropoxy)methyl]benzene is CC(C)COC(N=C=O)c1ccccc1.
What is the InChIKey of [isocyanato(2-methylpropoxy)methyl]benzene?
The InChIKey is ZCZOOSDZQBHQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-10(2)8-15-12(13-9-14)11-6-4-3-5-7-11/h3-7,10,12H,8H2,1-2H3.
What are the key properties of [isocyanato(2-methylpropoxy)methyl]benzene?
[isocyanato(2-methylpropoxy)methyl]benzene has a molecular weight of 205.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [isocyanato(2-methylpropoxy)methyl]benzene is sourced from PubChem (CID 87956015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).