CID 101117843

C6H6NO — CID 101117843

IUPAC—
SMILESNC1=C[C](O)C=C=C1
InChIInChI=1S/C6H6NO/c7-5-2-1-3-6(8)4-5/h2-4,8H,7H2
InChIKeyGUJGFFQSABMGNI-UHFFFAOYSA-N
MW108.12 g/mol
LogP0.46
Rot. Bonds

About CID 101117843

CID 101117843 (PubChem CID 101117843) has the molecular formula C6H6NO and a molecular weight of 108.12 g/mol.

Molecular Properties

Compound NameCID 101117843
PubChem CID101117843
Molecular FormulaC6H6NO
Molecular Weight108.12 g/mol
Exact Mass108.04
IUPAC Name—
SMILESNC1=C[C](O)C=C=C1
InChIInChI=1S/C6H6NO/c7-5-2-1-3-6(8)4-5/h2-4,8H,7H2
InChIKeyGUJGFFQSABMGNI-UHFFFAOYSA-N
XLogP0.46
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.12
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 101117843?
The IUPAC name of CID 101117843 (CID 101117843) is not available.
What is the SMILES notation for CID 101117843?
The canonical SMILES for CID 101117843 is NC1=C[C](O)C=C=C1.
What is the InChIKey of CID 101117843?
The InChIKey is GUJGFFQSABMGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6NO/c7-5-2-1-3-6(8)4-5/h2-4,8H,7H2.
What are the key properties of CID 101117843?
CID 101117843 has a molecular weight of 108.12 g/mol, XLogP of 0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101117843 is sourced from PubChem (CID 101117843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).