CID 139242674

C4H5BO2 — CID 139242674

IUPAC—
SMILES[B]/C(C)=C/C(=O)O
InChIInChI=1S/C4H5BO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2+
InChIKeyJIJPPCOYLQXJOG-NSCUHMNNSA-N
MW95.89 g/mol
LogP0.14
Rot. Bonds1

About CID 139242674

CID 139242674 (PubChem CID 139242674) has the molecular formula C4H5BO2 and a molecular weight of 95.89 g/mol.

Molecular Properties

Compound NameCID 139242674
PubChem CID139242674
Molecular FormulaC4H5BO2
Molecular Weight95.89 g/mol
Exact Mass96.04
IUPAC Name—
SMILES[B]/C(C)=C/C(=O)O
InChIInChI=1S/C4H5BO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2+
InChIKeyJIJPPCOYLQXJOG-NSCUHMNNSA-N
XLogP0.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.89
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

azane;3-methylbut-2-enoic acid
CID 21422194
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
ethene;3-methylbut-2-enoic acid
CID 157400085
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
(Z)-3-chlorobut-2-enoic acid;gallane
CID 173230251
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
(Z)-3-methyl-4-trimethylsilylbut-2-enoic acid
CID 14942072
(E)-3-methylpent-2-enoic acid
CID 5473433
dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
CID 175383399
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
CID 22608878

Frequently Asked Questions

What is the IUPAC name of CID 139242674?
The IUPAC name of CID 139242674 (CID 139242674) is not available.
What is the SMILES notation for CID 139242674?
The canonical SMILES for CID 139242674 is [B]/C(C)=C/C(=O)O.
What is the InChIKey of CID 139242674?
The InChIKey is JIJPPCOYLQXJOG-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H5BO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2+.
What are the key properties of CID 139242674?
CID 139242674 has a molecular weight of 95.89 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139242674 is sourced from PubChem (CID 139242674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).