1-ethyl-3-methylbenzene;isocyanic acid

C11H14N2O2 — CID 88779668

IUPAC1-ethyl-3-methylbenzene;isocyanic acid
SMILESCCc1cccc(C)c1.N=C=O.N=C=O
InChIInChI=1S/C9H12.2CHNO/c1-3-9-6-4-5-8(2)7-9;2*2-1-3/h4-7H,3H2,1-2H3;2*2H
InChIKeyAIKIQJVBZOVYTI-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.36
Rot. Bonds1

About 1-ethyl-3-methylbenzene;isocyanic acid

1-ethyl-3-methylbenzene;isocyanic acid (PubChem CID 88779668) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-ethyl-3-methylbenzene;isocyanic acid.

Molecular Properties

Compound Name1-ethyl-3-methylbenzene;isocyanic acid
PubChem CID88779668
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name1-ethyl-3-methylbenzene;isocyanic acid
SMILESCCc1cccc(C)c1.N=C=O.N=C=O
InChIInChI=1S/C9H12.2CHNO/c1-3-9-6-4-5-8(2)7-9;2*2-1-3/h4-7H,3H2,1-2H3;2*2H
InChIKeyAIKIQJVBZOVYTI-UHFFFAOYSA-N
XLogP2.36
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.36
H-Bond Donors ≤ 52
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

ethane;bis(1-ethyl-3-methylbenzene)
CID 142878274
ethane;1-ethyl-3-methylbenzene;formaldehyde
CID 172563625
1-ethyl-3-methylbenzene;methanamine
CID 167447790
ethane;1-ethyl-3-methylbenzene;methane;propane
CID 161003738
3-ethylbenzoic acid;isocyanic acid;hydrochloride
CID 173457186
8-ethyl-1,3-dimethylcyclotetradeca-1,3,5,7,9,11,13-heptaene
CID 91350329
1-ethyl-3-methylbenzene;phenylbenzene;yttrium
CID 161331275
carbon dioxide;1,3-xylene
CID 160806691
ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one
CID 142120923
ethane;1-ethyl-3-methylbenzene;3,4,5-trimethylbenzoyl chloride
CID 142208207
cyclopropylbenzene;ethane;1-ethyl-3-methylbenzene
CID 142052943
1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene
CID 158740154

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylbenzene;isocyanic acid?
The IUPAC name of 1-ethyl-3-methylbenzene;isocyanic acid (CID 88779668) is 1-ethyl-3-methylbenzene;isocyanic acid.
What is the SMILES notation for 1-ethyl-3-methylbenzene;isocyanic acid?
The canonical SMILES for 1-ethyl-3-methylbenzene;isocyanic acid is CCc1cccc(C)c1.N=C=O.N=C=O.
What is the InChIKey of 1-ethyl-3-methylbenzene;isocyanic acid?
The InChIKey is AIKIQJVBZOVYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2CHNO/c1-3-9-6-4-5-8(2)7-9;2*2-1-3/h4-7H,3H2,1-2H3;2*2H.
What are the key properties of 1-ethyl-3-methylbenzene;isocyanic acid?
1-ethyl-3-methylbenzene;isocyanic acid has a molecular weight of 206.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylbenzene;isocyanic acid is sourced from PubChem (CID 88779668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).