1-ethyl-2,3-diisocyanobenzene

C10H8N2 — CID 141039970

IUPAC1-ethyl-2,3-diisocyanobenzene
SMILES[C-]#[N+]c1cccc(CC)c1[N+]#[C-]
InChIInChI=1S/C10H8N2/c1-4-8-6-5-7-9(11-2)10(8)12-3/h5-7H,4H2,1H3
InChIKeyXIOAUBWGXQAIOR-UHFFFAOYSA-N
MW156.19 g/mol
LogP3.35
Rot. Bonds1

About 1-ethyl-2,3-diisocyanobenzene

1-ethyl-2,3-diisocyanobenzene (PubChem CID 141039970) has the molecular formula C10H8N2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 1-ethyl-2,3-diisocyanobenzene.

Molecular Properties

Compound Name1-ethyl-2,3-diisocyanobenzene
PubChem CID141039970
Molecular FormulaC10H8N2
Molecular Weight156.19 g/mol
Exact Mass156.07
IUPAC Name1-ethyl-2,3-diisocyanobenzene
SMILES[C-]#[N+]c1cccc(CC)c1[N+]#[C-]
InChIInChI=1S/C10H8N2/c1-4-8-6-5-7-9(11-2)10(8)12-3/h5-7H,4H2,1H3
InChIKeyXIOAUBWGXQAIOR-UHFFFAOYSA-N
XLogP3.35
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(2-isocyanophenyl)acetic acid
CID 53443625
1-(diethoxyphosphorylmethyl)-2-isocyanobenzene
CID 11436695
1-(2-isocyano-3-methylphenyl)pentan-2-one
CID 135051818
1,2-diethylbenzene;hydrobromide
CID 174973685
1,3-diethyl-2-iodobenzene
CID 18690512
bis(2,6-diethylphenol);1,4-xylene
CID 160641052
2,6-diethylaniline;iron(2+)
CID 175873065
2,6-diethylaniline;propane
CID 174429495
1,3-diethyl-2,4-diisocyano-5-methylbenzene
CID 154085426
[2-(2-isocyanophenyl)phenyl]methanamine
CID 153485688
2-ethyl-1-(isocyanomethyl)-3-methylbenzene
CID 123406722
7-ethyl-3-methyl-1H-indole
CID 13271010

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,3-diisocyanobenzene?
The IUPAC name of 1-ethyl-2,3-diisocyanobenzene (CID 141039970) is 1-ethyl-2,3-diisocyanobenzene.
What is the SMILES notation for 1-ethyl-2,3-diisocyanobenzene?
The canonical SMILES for 1-ethyl-2,3-diisocyanobenzene is [C-]#[N+]c1cccc(CC)c1[N+]#[C-].
What is the InChIKey of 1-ethyl-2,3-diisocyanobenzene?
The InChIKey is XIOAUBWGXQAIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2/c1-4-8-6-5-7-9(11-2)10(8)12-3/h5-7H,4H2,1H3.
What are the key properties of 1-ethyl-2,3-diisocyanobenzene?
1-ethyl-2,3-diisocyanobenzene has a molecular weight of 156.19 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3-diisocyanobenzene is sourced from PubChem (CID 141039970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).