CID 87795640

C9H18BN2 — CID 87795640

IUPAC—
SMILESCN(C)C1=CC=CC1.CNC.[B]
InChIInChI=1S/C7H11N.C2H7N.B/c1-8(2)7-5-3-4-6-7;1-3-2;/h3-5H,6H2,1-2H3;3H,1-2H3;
InChIKeyDSXMFMXUZWHDJS-UHFFFAOYSA-N
MW165.07 g/mol
LogP0.85
Rot. Bonds1

About CID 87795640

CID 87795640 (PubChem CID 87795640) has the molecular formula C9H18BN2 and a molecular weight of 165.07 g/mol.

Molecular Properties

Compound NameCID 87795640
PubChem CID87795640
Molecular FormulaC9H18BN2
Molecular Weight165.07 g/mol
Exact Mass165.16
IUPAC Name—
SMILESCN(C)C1=CC=CC1.CNC.[B]
InChIInChI=1S/C7H11N.C2H7N.B/c1-8(2)7-5-3-4-6-7;1-3-2;/h3-5H,6H2,1-2H3;3H,1-2H3;
InChIKeyDSXMFMXUZWHDJS-UHFFFAOYSA-N
XLogP0.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.07
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 87795640?
The IUPAC name of CID 87795640 (CID 87795640) is not available.
What is the SMILES notation for CID 87795640?
The canonical SMILES for CID 87795640 is CN(C)C1=CC=CC1.CNC.[B].
What is the InChIKey of CID 87795640?
The InChIKey is DSXMFMXUZWHDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N.C2H7N.B/c1-8(2)7-5-3-4-6-7;1-3-2;/h3-5H,6H2,1-2H3;3H,1-2H3;.
What are the key properties of CID 87795640?
CID 87795640 has a molecular weight of 165.07 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87795640 is sourced from PubChem (CID 87795640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).