ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate

C12H14N2O3 — CID 90338881

IUPACethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)c1cc(N=C=O)ccc1C
InChIInChI=1S/C12H14N2O3/c1-4-17-12(16)14(3)11-7-10(13-8-15)6-5-9(11)2/h5-7H,4H2,1-3H3
InChIKeyQTCCZPRIUGSQAY-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.56
Rot. Bonds3

About ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate

ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate (PubChem CID 90338881) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate
PubChem CID90338881
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate
SMILESCCOC(=O)N(C)c1cc(N=C=O)ccc1C
InChIInChI=1S/C12H14N2O3/c1-4-17-12(16)14(3)11-7-10(13-8-15)6-5-9(11)2/h5-7H,4H2,1-3H3
InChIKeyQTCCZPRIUGSQAY-UHFFFAOYSA-N
XLogP2.56
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[5-[ethoxycarbonyl(methyl)amino]naphthalen-1-yl]-N-methylcarbamate
CID 66870694
ethyl 2-chloro-4-isocyanatobenzoate
CID 19852548
ethyl acetate;1-isocyanato-4-methylbenzene
CID 174864035
ethyl N-(2-carbamoylphenyl)-N-methylcarbamate
CID 174425529
2,4-diisocyanato-1-methylbenzene;methylideneurea
CID 160514739
2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol
CID 86733594
2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071
chloro 2-[ethoxycarbonyl(methyl)amino]benzoate
CID 174373388
carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene
CID 175300596
ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate
CID 171866227
but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene
CID 22760842
2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol
CID 161059816

Frequently Asked Questions

What is the IUPAC name of ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate?
The IUPAC name of ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate (CID 90338881) is ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate.
What is the SMILES notation for ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate?
The canonical SMILES for ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate is CCOC(=O)N(C)c1cc(N=C=O)ccc1C.
What is the InChIKey of ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate?
The InChIKey is QTCCZPRIUGSQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-4-17-12(16)14(3)11-7-10(13-8-15)6-5-9(11)2/h5-7H,4H2,1-3H3.
What are the key properties of ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate?
ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate has a molecular weight of 234.25 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(5-isocyanato-2-methylphenyl)-N-methylcarbamate is sourced from PubChem (CID 90338881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).