1,4-bis(ethenyl)benzene;isocyanic acid

C11H11NO — CID 174912365

IUPAC1,4-bis(ethenyl)benzene;isocyanic acid
SMILESC=Cc1ccc(C=C)cc1.N=C=O
InChIInChI=1S/C10H10.CHNO/c1-3-9-5-7-10(4-2)8-6-9;2-1-3/h3-8H,1-2H2;2H
InChIKeyMEHLLNPZSLXBOB-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.87
Rot. Bonds2

About 1,4-bis(ethenyl)benzene;isocyanic acid

1,4-bis(ethenyl)benzene;isocyanic acid (PubChem CID 174912365) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 1,4-bis(ethenyl)benzene;isocyanic acid.

Molecular Properties

Compound Name1,4-bis(ethenyl)benzene;isocyanic acid
PubChem CID174912365
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name1,4-bis(ethenyl)benzene;isocyanic acid
SMILESC=Cc1ccc(C=C)cc1.N=C=O
InChIInChI=1S/C10H10.CHNO/c1-3-9-5-7-10(4-2)8-6-9;2-1-3/h3-8H,1-2H2;2H
InChIKeyMEHLLNPZSLXBOB-UHFFFAOYSA-N
XLogP2.87
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(ethenyl)benzene;urea
CID 18766675
bis(1-ethenyl-4-methylbenzene);formaldehyde
CID 144930982
4-ethenylpyridine;nitroxyl
CID 157255604
1,4-bis(ethenyl)benzene;furan-2,5-dione
CID 174874439
ethane;4-ethenylbenzaldehyde;methanol
CID 145257889
1-ethenyl-4-[[4-[[4-[(4-ethenylphenyl)methyl]phenyl]methyl]phenyl]methyl]benzene
CID 163649628
CID 174976037
CID 174976037
4-ethenylaniline;hydroiodide
CID 175384899
1,4-bis[(4-ethenylphenyl)methyl]benzene
CID 20738932
bis(4-ethenylphenyl)iodanium
CID 152799244
1-ethenyl-4-methylbenzene;methane
CID 142136023
formaldehyde;molybdenum;styrene
CID 173281730

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(ethenyl)benzene;isocyanic acid?
The IUPAC name of 1,4-bis(ethenyl)benzene;isocyanic acid (CID 174912365) is 1,4-bis(ethenyl)benzene;isocyanic acid.
What is the SMILES notation for 1,4-bis(ethenyl)benzene;isocyanic acid?
The canonical SMILES for 1,4-bis(ethenyl)benzene;isocyanic acid is C=Cc1ccc(C=C)cc1.N=C=O.
What is the InChIKey of 1,4-bis(ethenyl)benzene;isocyanic acid?
The InChIKey is MEHLLNPZSLXBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.CHNO/c1-3-9-5-7-10(4-2)8-6-9;2-1-3/h3-8H,1-2H2;2H.
What are the key properties of 1,4-bis(ethenyl)benzene;isocyanic acid?
1,4-bis(ethenyl)benzene;isocyanic acid has a molecular weight of 173.21 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethenyl)benzene;isocyanic acid is sourced from PubChem (CID 174912365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).