4-ethoxyphenol isocyanate

C9H10NO3- — CID 20557311

IUPAC4-ethoxyphenol isocyanate
SMILESCCOc1ccc(O)cc1.[N-]=C=O
InChIInChI=1S/C8H10O2.CNO/c1-2-10-8-5-3-7(9)4-6-8;2-1-3/h3-6,9H,2H2,1H3;/q;-1
InChIKeyHFEMMUTZFMKRBT-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.68
Rot. Bonds2

About 4-ethoxyphenol isocyanate

4-ethoxyphenol isocyanate (PubChem CID 20557311) has the molecular formula C9H10NO3- and a molecular weight of 180.18 g/mol. Its IUPAC name is 4-ethoxyphenol isocyanate.

Molecular Properties

Compound Name4-ethoxyphenol isocyanate
PubChem CID20557311
Molecular FormulaC9H10NO3-
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name4-ethoxyphenol isocyanate
SMILESCCOc1ccc(O)cc1.[N-]=C=O
InChIInChI=1S/C8H10O2.CNO/c1-2-10-8-5-3-7(9)4-6-8;2-1-3/h3-6,9H,2H2,1H3;/q;-1
InChIKeyHFEMMUTZFMKRBT-UHFFFAOYSA-N
XLogP1.68
TPSA68.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.68
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'}

Analyze 4-ethoxyphenol isocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-ethoxyphenyl)sulfinylphenol
CID 139983404
4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenol
CID 142764028
sodium;chloroethane;1-ethoxy-4-methoxybenzene;4-methoxyphenol;hydroxide
CID 159331010
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527
4-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 13388921
1-ethoxy-4-phenylbenzene;phenol
CID 174652155
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol
CID 158868272
4-ethoxy-N'-[2-(4-hydroxyphenyl)acetyl]benzohydrazide
CID 78821862
N-[2-(4-ethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 174483925
3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide
CID 23933863
1-(2,4-dihydroxyphenyl)-2-(4-ethoxyphenoxy)ethanone
CID 678669

Frequently Asked Questions

What is the IUPAC name of 4-ethoxyphenol isocyanate?
The IUPAC name of 4-ethoxyphenol isocyanate (CID 20557311) is 4-ethoxyphenol isocyanate.
What is the SMILES notation for 4-ethoxyphenol isocyanate?
The canonical SMILES for 4-ethoxyphenol isocyanate is CCOc1ccc(O)cc1.[N-]=C=O.
What is the InChIKey of 4-ethoxyphenol isocyanate?
The InChIKey is HFEMMUTZFMKRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.CNO/c1-2-10-8-5-3-7(9)4-6-8;2-1-3/h3-6,9H,2H2,1H3;/q;-1.
What are the key properties of 4-ethoxyphenol isocyanate?
4-ethoxyphenol isocyanate has a molecular weight of 180.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxyphenol isocyanate is sourced from PubChem (CID 20557311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).