CID 118753657

C7H19BN2O2+ — CID 118753657

IUPAC—
SMILESC[N+]1(C)CC[N+](C)(C)[B-]1C(O)O
InChIInChI=1S/C7H19BN2O2/c1-9(2)5-6-10(3,4)8(9)7(11)12/h7,11-12H,5-6H2,1-4H3/q+1
InChIKeyCCCAHRYWHCVZFS-UHFFFAOYSA-N
MW174.05 g/mol
LogP-1.51
Rot. Bonds1

About CID 118753657

CID 118753657 (PubChem CID 118753657) has the molecular formula C7H19BN2O2+ and a molecular weight of 174.05 g/mol.

Molecular Properties

Compound NameCID 118753657
PubChem CID118753657
Molecular FormulaC7H19BN2O2+
Molecular Weight174.05 g/mol
Exact Mass174.15
IUPAC Name—
SMILESC[N+]1(C)CC[N+](C)(C)[B-]1C(O)O
InChIInChI=1S/C7H19BN2O2/c1-9(2)5-6-10(3,4)8(9)7(11)12/h7,11-12H,5-6H2,1-4H3/q+1
InChIKeyCCCAHRYWHCVZFS-UHFFFAOYSA-N
XLogP-1.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.05
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 118753657?
The IUPAC name of CID 118753657 (CID 118753657) is not available.
What is the SMILES notation for CID 118753657?
The canonical SMILES for CID 118753657 is C[N+]1(C)CC[N+](C)(C)[B-]1C(O)O.
What is the InChIKey of CID 118753657?
The InChIKey is CCCAHRYWHCVZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19BN2O2/c1-9(2)5-6-10(3,4)8(9)7(11)12/h7,11-12H,5-6H2,1-4H3/q+1.
What are the key properties of CID 118753657?
CID 118753657 has a molecular weight of 174.05 g/mol, XLogP of -1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118753657 is sourced from PubChem (CID 118753657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).