CID 90692997

C4H11BO2 — CID 90692997

IUPAC—
SMILESC=CCCB(O)O.[2H][2H]
InChIInChI=1S/C4H9BO2.H2/c1-2-3-4-5(6)7;/h2,6-7H,1,3-4H2;1H/i;1+1D
InChIKeyXHCHFCHWKBBNQJ-PJFXLBAMSA-N
MW103.95 g/mol
LogP0.28
Rot. Bonds3

About CID 90692997

CID 90692997 (PubChem CID 90692997) has the molecular formula C4H11BO2 and a molecular weight of 103.95 g/mol.

Molecular Properties

Compound NameCID 90692997
PubChem CID90692997
Molecular FormulaC4H11BO2
Molecular Weight103.95 g/mol
Exact Mass104.10
IUPAC Name—
SMILESC=CCCB(O)O.[2H][2H]
InChIInChI=1S/C4H9BO2.H2/c1-2-3-4-5(6)7;/h2,6-7H,1,3-4H2;1H/i;1+1D
InChIKeyXHCHFCHWKBBNQJ-PJFXLBAMSA-N
XLogP0.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.95
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90692997?
The IUPAC name of CID 90692997 (CID 90692997) is not available.
What is the SMILES notation for CID 90692997?
The canonical SMILES for CID 90692997 is C=CCCB(O)O.[2H][2H].
What is the InChIKey of CID 90692997?
The InChIKey is XHCHFCHWKBBNQJ-PJFXLBAMSA-N. The full InChI is InChI=1S/C4H9BO2.H2/c1-2-3-4-5(6)7;/h2,6-7H,1,3-4H2;1H/i;1+1D.
What are the key properties of CID 90692997?
CID 90692997 has a molecular weight of 103.95 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90692997 is sourced from PubChem (CID 90692997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).