CID 90148878

C12H22BNO — CID 90148878

IUPAC—
SMILES[B]N1CCC([C@H]2C[C@H]2C(C)OCC)CC1
InChIInChI=1S/C12H22BNO/c1-3-15-9(2)11-8-12(11)10-4-6-14(13)7-5-10/h9-12H,3-8H2,1-2H3/t9?,11-,12+/m0/s1
InChIKeyIXMSKQFWVVCWIZ-CLGJWYQZSA-N
MW207.13 g/mol
LogP1.84
Rot. Bonds4

About CID 90148878

CID 90148878 (PubChem CID 90148878) has the molecular formula C12H22BNO and a molecular weight of 207.13 g/mol.

Molecular Properties

Compound NameCID 90148878
PubChem CID90148878
Molecular FormulaC12H22BNO
Molecular Weight207.13 g/mol
Exact Mass207.18
IUPAC Name—
SMILES[B]N1CCC([C@H]2C[C@H]2C(C)OCC)CC1
InChIInChI=1S/C12H22BNO/c1-3-15-9(2)11-8-12(11)10-4-6-14(13)7-5-10/h9-12H,3-8H2,1-2H3/t9?,11-,12+/m0/s1
InChIKeyIXMSKQFWVVCWIZ-CLGJWYQZSA-N
XLogP1.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.13
LogP ≤ 51.84
H-Bond Donors ≤ 50
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 90148878?
The IUPAC name of CID 90148878 (CID 90148878) is not available.
What is the SMILES notation for CID 90148878?
The canonical SMILES for CID 90148878 is [B]N1CCC([C@H]2C[C@H]2C(C)OCC)CC1.
What is the InChIKey of CID 90148878?
The InChIKey is IXMSKQFWVVCWIZ-CLGJWYQZSA-N. The full InChI is InChI=1S/C12H22BNO/c1-3-15-9(2)11-8-12(11)10-4-6-14(13)7-5-10/h9-12H,3-8H2,1-2H3/t9?,11-,12+/m0/s1.
What are the key properties of CID 90148878?
CID 90148878 has a molecular weight of 207.13 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90148878 is sourced from PubChem (CID 90148878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).