CID 174104976

C10H13BN2O2 — CID 174104976

IUPAC—
SMILES[B]Cc1nc(C)c(C2OCCO2)nc1C
InChIInChI=1S/C10H13BN2O2/c1-6-8(5-11)12-7(2)9(13-6)10-14-3-4-15-10/h10H,3-5H2,1-2H3
InChIKeyNDFHDNAWXMXLAY-UHFFFAOYSA-N
MW204.04 g/mol
LogP0.81
Rot. Bonds2

About CID 174104976

CID 174104976 (PubChem CID 174104976) has the molecular formula C10H13BN2O2 and a molecular weight of 204.04 g/mol.

Molecular Properties

Compound NameCID 174104976
PubChem CID174104976
Molecular FormulaC10H13BN2O2
Molecular Weight204.04 g/mol
Exact Mass204.11
IUPAC Name—
SMILES[B]Cc1nc(C)c(C2OCCO2)nc1C
InChIInChI=1S/C10H13BN2O2/c1-6-8(5-11)12-7(2)9(13-6)10-14-3-4-15-10/h10H,3-5H2,1-2H3
InChIKeyNDFHDNAWXMXLAY-UHFFFAOYSA-N
XLogP0.81
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.04
LogP ≤ 50.81
H-Bond Donors ≤ 50
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 174104976?
The IUPAC name of CID 174104976 (CID 174104976) is not available.
What is the SMILES notation for CID 174104976?
The canonical SMILES for CID 174104976 is [B]Cc1nc(C)c(C2OCCO2)nc1C.
What is the InChIKey of CID 174104976?
The InChIKey is NDFHDNAWXMXLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BN2O2/c1-6-8(5-11)12-7(2)9(13-6)10-14-3-4-15-10/h10H,3-5H2,1-2H3.
What are the key properties of CID 174104976?
CID 174104976 has a molecular weight of 204.04 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174104976 is sourced from PubChem (CID 174104976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).