CID 142476100

C5H7BO2 — CID 142476100

IUPAC—
SMILES[B]C/C=C/C(=O)OC
InChIInChI=1S/C5H7BO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChIKeyJDXCVNHVSZXLIR-NSCUHMNNSA-N
MW109.92 g/mol
LogP0.30
Rot. Bonds2

About CID 142476100

CID 142476100 (PubChem CID 142476100) has the molecular formula C5H7BO2 and a molecular weight of 109.92 g/mol.

Molecular Properties

Compound NameCID 142476100
PubChem CID142476100
Molecular FormulaC5H7BO2
Molecular Weight109.92 g/mol
Exact Mass110.05
IUPAC Name—
SMILES[B]C/C=C/C(=O)OC
InChIInChI=1S/C5H7BO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChIKeyJDXCVNHVSZXLIR-NSCUHMNNSA-N
XLogP0.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.92
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
methyl (Z)-5-(dimethylamino)pent-2-enoate
CID 117272420
CID 160615105
CID 160615105
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl (E)-5-methoxypent-2-enoate
CID 11116178
methyl (Z)-5-iodopent-2-enoate
CID 101257877
methyl (E)-6-oxohex-2-enoate
CID 11804854
methyl 6-oxohept-2-enoate
CID 71404113
methyl (E)-hept-2-enoate
CID 5368087
methyl 5,5-dimethoxypent-2-enoate
CID 71373953
methyl hex-2-enoate;zinc
CID 173338317
methyl (2Z,5Z,8Z,11Z,14Z,17Z)-icosa-2,5,8,11,14,17-hexaenoate
CID 10734062

Frequently Asked Questions

What is the IUPAC name of CID 142476100?
The IUPAC name of CID 142476100 (CID 142476100) is not available.
What is the SMILES notation for CID 142476100?
The canonical SMILES for CID 142476100 is [B]C/C=C/C(=O)OC.
What is the InChIKey of CID 142476100?
The InChIKey is JDXCVNHVSZXLIR-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H7BO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+.
What are the key properties of CID 142476100?
CID 142476100 has a molecular weight of 109.92 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142476100 is sourced from PubChem (CID 142476100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).