CID 164907588

C5H4BNO3 — CID 164907588

IUPAC—
SMILES[B]Cc1ncc(C(=O)O)o1
InChIInChI=1S/C5H4BNO3/c6-1-4-7-2-3(10-4)5(8)9/h2H,1H2,(H,8,9)
InChIKeyNGURQDKDHVBDPF-UHFFFAOYSA-N
MW136.90 g/mol
LogP0.04
Rot. Bonds2

About CID 164907588

CID 164907588 (PubChem CID 164907588) has the molecular formula C5H4BNO3 and a molecular weight of 136.90 g/mol.

Molecular Properties

Compound NameCID 164907588
PubChem CID164907588
Molecular FormulaC5H4BNO3
Molecular Weight136.90 g/mol
Exact Mass137.03
IUPAC Name—
SMILES[B]Cc1ncc(C(=O)O)o1
InChIInChI=1S/C5H4BNO3/c6-1-4-7-2-3(10-4)5(8)9/h2H,1H2,(H,8,9)
InChIKeyNGURQDKDHVBDPF-UHFFFAOYSA-N
XLogP0.04
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.90
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-1,3-oxazole-5-carboxylic acid
CID 118453580
2-(azidomethyl)-1,3-oxazole-5-carboxylic acid
CID 118453597
2-(furan-2-ylmethyl)-1,3-oxazole-5-carboxylic acid
CID 82402388
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-5-carboxylic acid
CID 170910216
2-[(2-bromophenyl)methyl]-1,3-oxazole-5-carboxylic acid
CID 82378595
2-(2-methyl-2-prop-2-enoyloxypropyl)-1,3-oxazole-5-carboxylic acid
CID 174850049
2-(dichloromethyl)-1,3-oxazole-5-carboxylic acid
CID 127020814
2-(propanoylamino)-1,3-oxazole-5-carboxylic acid
CID 165486197
methyl 2-ethyl-1,3-oxazole-5-carboxylate
CID 118990037
2-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1,3-oxazole-5-carboxylic acid
CID 177191367
2-(1-amino-3-methylbutyl)-1,3-oxazole-5-carboxylic acid
CID 83853063
2-(methoxymethyl)-N,N-dimethyl-1,3-oxazole-5-carboxamide
CID 123297278

Frequently Asked Questions

What is the IUPAC name of CID 164907588?
The IUPAC name of CID 164907588 (CID 164907588) is not available.
What is the SMILES notation for CID 164907588?
The canonical SMILES for CID 164907588 is [B]Cc1ncc(C(=O)O)o1.
What is the InChIKey of CID 164907588?
The InChIKey is NGURQDKDHVBDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BNO3/c6-1-4-7-2-3(10-4)5(8)9/h2H,1H2,(H,8,9).
What are the key properties of CID 164907588?
CID 164907588 has a molecular weight of 136.90 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164907588 is sourced from PubChem (CID 164907588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).