1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate

C16H25N2O3- — CID 86739330

IUPAC1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate
SMILESCC(C)c1cccc(C(C)C)c1.CCOC(N)=O.[N-]=C=O
InChIInChI=1S/C12H18.C3H7NO2.CNO/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-2-6-3(4)5;2-1-3/h5-10H,1-4H3;2H2,1H3,(H2,4,5);/q;;-1
InChIKeyGDTHMOVZEPIMTN-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.93
Rot. Bonds3

About 1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate

1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate (PubChem CID 86739330) has the molecular formula C16H25N2O3- and a molecular weight of 293.39 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate.

Molecular Properties

Compound Name1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate
PubChem CID86739330
Molecular FormulaC16H25N2O3-
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate
SMILESCC(C)c1cccc(C(C)C)c1.CCOC(N)=O.[N-]=C=O
InChIInChI=1S/C12H18.C3H7NO2.CNO/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-2-6-3(4)5;2-1-3/h5-10H,1-4H3;2H2,1H3,(H2,4,5);/q;;-1
InChIKeyGDTHMOVZEPIMTN-UHFFFAOYSA-N
XLogP3.93
TPSA91.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
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

ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
CID 171865944
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
anthracene;ethyl carbamate
CID 174381530
methyl 2-amino-2-(3-propan-2-ylphenyl)acetate
CID 20824071
ethyl carbamate
CID 161409576
ethyl carbamate
CID 21202847
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl 2-[(3-propan-2-ylphenyl)carbamoylamino]acetate
CID 43385028
ethyl 5-(3-propan-2-ylphenoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80613132
3-amino-N-methyl-N-(3-propan-2-ylphenyl)propanamide
CID 119305753
diethyl 2-(3-iodophenyl)propanedioate
CID 135193492
ethyl carbamate;platinum
CID 174699937

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate?
The IUPAC name of 1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate (CID 86739330) is 1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate.
What is the SMILES notation for 1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate?
The canonical SMILES for 1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate is CC(C)c1cccc(C(C)C)c1.CCOC(N)=O.[N-]=C=O.
What is the InChIKey of 1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate?
The InChIKey is GDTHMOVZEPIMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C3H7NO2.CNO/c1-9(2)11-6-5-7-12(8-11)10(3)4;1-2-6-3(4)5;2-1-3/h5-10H,1-4H3;2H2,1H3,(H2,4,5);/q;;-1.
What are the key properties of 1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate?
1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate has a molecular weight of 293.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)benzene;ethyl carbamate;isocyanate is sourced from PubChem (CID 86739330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).