CID 170978856

C6H10BN3O — CID 170978856

IUPAC—
SMILES[B]c1c(N)cnn(CC)c1=O.[H][H]
InChIInChI=1S/C6H8BN3O.H2/c1-2-10-6(11)5(7)4(8)3-9-10;/h3H,2,8H2,1H3;1H
InChIKeyILEATMPAMCYCPW-UHFFFAOYSA-N
MW150.98 g/mol
LogP-1.11
Rot. Bonds1

About CID 170978856

CID 170978856 (PubChem CID 170978856) has the molecular formula C6H10BN3O and a molecular weight of 150.98 g/mol.

Molecular Properties

Compound NameCID 170978856
PubChem CID170978856
Molecular FormulaC6H10BN3O
Molecular Weight150.98 g/mol
Exact Mass151.09
IUPAC Name—
SMILES[B]c1c(N)cnn(CC)c1=O.[H][H]
InChIInChI=1S/C6H8BN3O.H2/c1-2-10-6(11)5(7)4(8)3-9-10;/h3H,2,8H2,1H3;1H
InChIKeyILEATMPAMCYCPW-UHFFFAOYSA-N
XLogP-1.11
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.98
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170978856?
The IUPAC name of CID 170978856 (CID 170978856) is not available.
What is the SMILES notation for CID 170978856?
The canonical SMILES for CID 170978856 is [B]c1c(N)cnn(CC)c1=O.[H][H].
What is the InChIKey of CID 170978856?
The InChIKey is ILEATMPAMCYCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BN3O.H2/c1-2-10-6(11)5(7)4(8)3-9-10;/h3H,2,8H2,1H3;1H.
What are the key properties of CID 170978856?
CID 170978856 has a molecular weight of 150.98 g/mol, XLogP of -1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170978856 is sourced from PubChem (CID 170978856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).