benzene;cyanic acid

C7H7NO — CID 161349075

IUPACbenzene;cyanic acid
SMILESN#CO.c1ccccc1
InChIInChI=1S/C6H6.CHNO/c1-2-4-6-5-3-1;2-1-3/h1-6H;3H
InChIKeyVNRTUNVBZKIABG-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.53
Rot. Bonds

About benzene;cyanic acid

benzene;cyanic acid (PubChem CID 161349075) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is benzene;cyanic acid.

Molecular Properties

Compound Namebenzene;cyanic acid
PubChem CID161349075
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Namebenzene;cyanic acid
SMILESN#CO.c1ccccc1
InChIInChI=1S/C6H6.CHNO/c1-2-4-6-5-3-1;2-1-3/h1-6H;3H
InChIKeyVNRTUNVBZKIABG-UHFFFAOYSA-N
XLogP1.53
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

cyanic acid
CID 540
cyanic acid;vanadium
CID 173176163
cyanic acid;hydrobromide
CID 174709183
cyanic acid;silver
CID 516935
cyanic acid;iron(2+)
CID 158320368
CID 173447001
CID 173447001
CID 162144266
CID 162144266
cyanic acid;iron;manganese
CID 166066547
lithium;cyanic acid;hydride
CID 173026699
dipotassium;carbonic acid;cyanic acid;hydride
CID 173343855
anisole;cyanic acid
CID 174663500
potassium;cyanic acid;hydride;iron
CID 173215812

Frequently Asked Questions

What is the IUPAC name of benzene;cyanic acid?
The IUPAC name of benzene;cyanic acid (CID 161349075) is benzene;cyanic acid.
What is the SMILES notation for benzene;cyanic acid?
The canonical SMILES for benzene;cyanic acid is N#CO.c1ccccc1.
What is the InChIKey of benzene;cyanic acid?
The InChIKey is VNRTUNVBZKIABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.CHNO/c1-2-4-6-5-3-1;2-1-3/h1-6H;3H.
What are the key properties of benzene;cyanic acid?
benzene;cyanic acid has a molecular weight of 121.14 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyanic acid is sourced from PubChem (CID 161349075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).