CID 174946590

C5H4BN4O3 — CID 174946590

IUPAC—
SMILESO=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.[B]
InChIInChI=1S/C5H4N4O3.B/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;/h(H4,6,7,8,9,10,11,12);
InChIKeyQMJNKYOECBEDLX-UHFFFAOYSA-N
MW178.92 g/mol
LogP-2.15
Rot. Bonds

About CID 174946590

CID 174946590 (PubChem CID 174946590) has the molecular formula C5H4BN4O3 and a molecular weight of 178.92 g/mol.

Molecular Properties

Compound NameCID 174946590
PubChem CID174946590
Molecular FormulaC5H4BN4O3
Molecular Weight178.92 g/mol
Exact Mass179.04
IUPAC Name—
SMILESO=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.[B]
InChIInChI=1S/C5H4N4O3.B/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;/h(H4,6,7,8,9,10,11,12);
InChIKeyQMJNKYOECBEDLX-UHFFFAOYSA-N
XLogP-2.15
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.92
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,9-dihydro-3H-purine-2,6,8-trione;trihydrate
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magnesium;7,9-dihydro-3H-purine-2,6,8-trione;hydride
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CID 158075448
CID 158075448
1,1'-biphenyl;7,9-dihydro-3H-purine-2,6,8-trione
CID 174945142
7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione
CID 159877837
2-aminoethane-1,1,1-triol;7,9-dihydro-3H-purine-2,6,8-trione
CID 175081587
7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone
CID 159655980
acridine;7,9-dihydro-3H-purine-2,6,8-trione
CID 174745524
7,9-dihydro-3H-purine-2,6,8-trione;(2,4,6-trioxo-1,3-diazinan-5-yl)urea
CID 159838887
7,9-dihydro-3H-purine-2,6,8-trione;1,3,7-trimethylpurine-2,6-dione
CID 90404483
2,6,8-trioxo-7,9-dihydro-3H-purine-1-carbaldehyde
CID 54411856
1-ethenyl-7,9-dihydro-3H-purine-2,6,8-trione
CID 69453099

Frequently Asked Questions

What is the IUPAC name of CID 174946590?
The IUPAC name of CID 174946590 (CID 174946590) is not available.
What is the SMILES notation for CID 174946590?
The canonical SMILES for CID 174946590 is O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.[B].
What is the InChIKey of CID 174946590?
The InChIKey is QMJNKYOECBEDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O3.B/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;/h(H4,6,7,8,9,10,11,12);.
What are the key properties of CID 174946590?
CID 174946590 has a molecular weight of 178.92 g/mol, XLogP of -2.15, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174946590 is sourced from PubChem (CID 174946590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).