CID 173475898

C5H6B — CID 173475898

IUPAC—
SMILES[B]=C1C=C1CC
InChIInChI=1S/C5H6B/c1-2-4-3-5(4)6/h3H,2H2,1H3
InChIKeyIFDTWHULARISML-UHFFFAOYSA-N
MW76.91 g/mol
LogP0.68
Rot. Bonds1

About CID 173475898

CID 173475898 (PubChem CID 173475898) has the molecular formula C5H6B and a molecular weight of 76.91 g/mol.

Molecular Properties

Compound NameCID 173475898
PubChem CID173475898
Molecular FormulaC5H6B
Molecular Weight76.91 g/mol
Exact Mass77.06
IUPAC Name—
SMILES[B]=C1C=C1CC
InChIInChI=1S/C5H6B/c1-2-4-3-5(4)6/h3H,2H2,1H3
InChIKeyIFDTWHULARISML-UHFFFAOYSA-N
XLogP0.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.91
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-diethylcyclobuta-1,3-diene
CID 21364081
2,3-diethyl-5-methylcyclopenta-1,3-diene
CID 152862708
4-[2-(3,5-diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,6-diethylcyclohexa-2,5-dien-1-one
CID 71343347
3-ethylpyrrole-2,5-dione;platinum
CID 158506133
3-ethyl-1-methylpyrrole-2,5-dione
CID 45087813
2,3-diethyl-5-methylcyclohepta-1,3,5-triene
CID 142887028
3-ethylpyrrole-2,5-dione;hydrazine
CID 159897109
CID 23624143
CID 23624143
dichlorotitanium;2,3-diethylcyclopenta-1,3-diene
CID 174352745
1,2,4,5-tetraethylcyclohepta-1,3,5-triene
CID 153389837
2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione
CID 90362391
ethylcyclodecapentaene
CID 90861705

Frequently Asked Questions

What is the IUPAC name of CID 173475898?
The IUPAC name of CID 173475898 (CID 173475898) is not available.
What is the SMILES notation for CID 173475898?
The canonical SMILES for CID 173475898 is [B]=C1C=C1CC.
What is the InChIKey of CID 173475898?
The InChIKey is IFDTWHULARISML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6B/c1-2-4-3-5(4)6/h3H,2H2,1H3.
What are the key properties of CID 173475898?
CID 173475898 has a molecular weight of 76.91 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173475898 is sourced from PubChem (CID 173475898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).