CID 170593320

C11H18BN — CID 170593320

IUPAC—
SMILESCC.[B]c1cc(C)c2c(c1)NCC2.[H][H]
InChIInChI=1S/C9H10BN.C2H6.H2/c1-6-4-7(10)5-9-8(6)2-3-11-9;1-2;/h4-5,11H,2-3H2,1H3;1-2H3;1H
InChIKeyDDTJJRLVLRNGNU-UHFFFAOYSA-N
MW175.08 g/mol
LogP2.03
Rot. Bonds

About CID 170593320

CID 170593320 (PubChem CID 170593320) has the molecular formula C11H18BN and a molecular weight of 175.08 g/mol.

Molecular Properties

Compound NameCID 170593320
PubChem CID170593320
Molecular FormulaC11H18BN
Molecular Weight175.08 g/mol
Exact Mass175.15
IUPAC Name—
SMILESCC.[B]c1cc(C)c2c(c1)NCC2.[H][H]
InChIInChI=1S/C9H10BN.C2H6.H2/c1-6-4-7(10)5-9-8(6)2-3-11-9;1-2;/h4-5,11H,2-3H2,1H3;1-2H3;1H
InChIKeyDDTJJRLVLRNGNU-UHFFFAOYSA-N
XLogP2.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.08
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 170593320?
The IUPAC name of CID 170593320 (CID 170593320) is not available.
What is the SMILES notation for CID 170593320?
The canonical SMILES for CID 170593320 is CC.[B]c1cc(C)c2c(c1)NCC2.[H][H].
What is the InChIKey of CID 170593320?
The InChIKey is DDTJJRLVLRNGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BN.C2H6.H2/c1-6-4-7(10)5-9-8(6)2-3-11-9;1-2;/h4-5,11H,2-3H2,1H3;1-2H3;1H.
What are the key properties of CID 170593320?
CID 170593320 has a molecular weight of 175.08 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170593320 is sourced from PubChem (CID 170593320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).