2-ethylphenol;isocyanic acid

C10H12N2O3 — CID 172820401

IUPAC2-ethylphenol;isocyanic acid
SMILESCCc1ccccc1O.N=C=O.N=C=O
InChIInChI=1S/C8H10O.2CHNO/c1-2-7-5-3-4-6-8(7)9;2*2-1-3/h3-6,9H,2H2,1H3;2*2H
InChIKeyUDNQRJXJBYKVKI-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.76
Rot. Bonds1

About 2-ethylphenol;isocyanic acid

2-ethylphenol;isocyanic acid (PubChem CID 172820401) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-ethylphenol;isocyanic acid.

Molecular Properties

Compound Name2-ethylphenol;isocyanic acid
PubChem CID172820401
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name2-ethylphenol;isocyanic acid
SMILESCCc1ccccc1O.N=C=O.N=C=O
InChIInChI=1S/C8H10O.2CHNO/c1-2-7-5-3-4-6-8(7)9;2*2-1-3/h3-6,9H,2H2,1H3;2*2H
InChIKeyUDNQRJXJBYKVKI-UHFFFAOYSA-N
XLogP1.76
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

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2-ethylphenol;1,3-xylene
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CID 67532608
2-ethylphenol;2-phenylethanol
CID 157102342
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1,2-diethylbenzene;propa-1,2-diene
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2-(ethylaminomethyl)phenol
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CID 130035083

Frequently Asked Questions

What is the IUPAC name of 2-ethylphenol;isocyanic acid?
The IUPAC name of 2-ethylphenol;isocyanic acid (CID 172820401) is 2-ethylphenol;isocyanic acid.
What is the SMILES notation for 2-ethylphenol;isocyanic acid?
The canonical SMILES for 2-ethylphenol;isocyanic acid is CCc1ccccc1O.N=C=O.N=C=O.
What is the InChIKey of 2-ethylphenol;isocyanic acid?
The InChIKey is UDNQRJXJBYKVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.2CHNO/c1-2-7-5-3-4-6-8(7)9;2*2-1-3/h3-6,9H,2H2,1H3;2*2H.
What are the key properties of 2-ethylphenol;isocyanic acid?
2-ethylphenol;isocyanic acid has a molecular weight of 208.22 g/mol, XLogP of 1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylphenol;isocyanic acid is sourced from PubChem (CID 172820401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).