CID 87527598

C10H8BN5O2 — CID 87527598

IUPAC—
SMILES[B]c1ccc2nn(Cc3nc(C)no3)c(=O)n2c1
InChIInChI=1S/C10H8BN5O2/c1-6-12-9(18-14-6)5-16-10(17)15-4-7(11)2-3-8(15)13-16/h2-4H,5H2,1H3
InChIKeyMEWLPHREQVTXSX-UHFFFAOYSA-N
MW241.02 g/mol
LogP-0.97
Rot. Bonds2

About CID 87527598

CID 87527598 (PubChem CID 87527598) has the molecular formula C10H8BN5O2 and a molecular weight of 241.02 g/mol.

Molecular Properties

Compound NameCID 87527598
PubChem CID87527598
Molecular FormulaC10H8BN5O2
Molecular Weight241.02 g/mol
Exact Mass241.08
IUPAC Name—
SMILES[B]c1ccc2nn(Cc3nc(C)no3)c(=O)n2c1
InChIInChI=1S/C10H8BN5O2/c1-6-12-9(18-14-6)5-16-10(17)15-4-7(11)2-3-8(15)13-16/h2-4H,5H2,1H3
InChIKeyMEWLPHREQVTXSX-UHFFFAOYSA-N
XLogP-0.97
TPSA78.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.02
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115579323
5-(furan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4-oxadiazol-2-one
CID 47145770
2-[[3-[(3S,5R)-3,5-dimethylcyclohexyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 100693036
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
CID 18147318
6-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrido[2,3-d]pyridazin-5-one
CID 142422054
1,3-dimethyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]purine-2,6-dione
CID 18147410
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propylimidazol-2-one
CID 116624641
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrole-3-carbaldehyde
CID 66409452
6-chloro-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-one
CID 100645678
6-methyl-2-[2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913663
2-[[3-[[3-oxo-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl]-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 58044498
[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]imidazol-4-yl]methanamine
CID 106718043

Frequently Asked Questions

What is the IUPAC name of CID 87527598?
The IUPAC name of CID 87527598 (CID 87527598) is not available.
What is the SMILES notation for CID 87527598?
The canonical SMILES for CID 87527598 is [B]c1ccc2nn(Cc3nc(C)no3)c(=O)n2c1.
What is the InChIKey of CID 87527598?
The InChIKey is MEWLPHREQVTXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BN5O2/c1-6-12-9(18-14-6)5-16-10(17)15-4-7(11)2-3-8(15)13-16/h2-4H,5H2,1H3.
What are the key properties of CID 87527598?
CID 87527598 has a molecular weight of 241.02 g/mol, XLogP of -0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87527598 is sourced from PubChem (CID 87527598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).