CID 174027712

C15H25BN3O — CID 174027712

IUPAC—
SMILES[B]=CC(/C=C(/N)C(=C)OC)=C(/C)NCC1CCNCC1
InChIInChI=1S/C15H25BN3O/c1-11(19-10-13-4-6-18-7-5-13)14(9-16)8-15(17)12(2)20-3/h8-9,13,18-19H,2,4-7,10,17H2,1,3H3/b14-11-,15-8+
InChIKeyBXMZLSSQISLTOV-WFVWYMPTSA-N
MW274.20 g/mol
LogP0.82
Rot. Bonds7

About CID 174027712

CID 174027712 (PubChem CID 174027712) has the molecular formula C15H25BN3O and a molecular weight of 274.20 g/mol.

Molecular Properties

Compound NameCID 174027712
PubChem CID174027712
Molecular FormulaC15H25BN3O
Molecular Weight274.20 g/mol
Exact Mass274.21
IUPAC Name—
SMILES[B]=CC(/C=C(/N)C(=C)OC)=C(/C)NCC1CCNCC1
InChIInChI=1S/C15H25BN3O/c1-11(19-10-13-4-6-18-7-5-13)14(9-16)8-15(17)12(2)20-3/h8-9,13,18-19H,2,4-7,10,17H2,1,3H3/b14-11-,15-8+
InChIKeyBXMZLSSQISLTOV-WFVWYMPTSA-N
XLogP0.82
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174027712?
The IUPAC name of CID 174027712 (CID 174027712) is not available.
What is the SMILES notation for CID 174027712?
The canonical SMILES for CID 174027712 is [B]=CC(/C=C(/N)C(=C)OC)=C(/C)NCC1CCNCC1.
What is the InChIKey of CID 174027712?
The InChIKey is BXMZLSSQISLTOV-WFVWYMPTSA-N. The full InChI is InChI=1S/C15H25BN3O/c1-11(19-10-13-4-6-18-7-5-13)14(9-16)8-15(17)12(2)20-3/h8-9,13,18-19H,2,4-7,10,17H2,1,3H3/b14-11-,15-8+.
What are the key properties of CID 174027712?
CID 174027712 has a molecular weight of 274.20 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174027712 is sourced from PubChem (CID 174027712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).