CID 11424718

C13H17BN2O — CID 11424718

IUPAC—
SMILESC[N+](C)([B-]C#N)CC(O)/C=C/c1ccccc1
InChIInChI=1S/C13H17BN2O/c1-16(2,14-11-15)10-13(17)9-8-12-6-4-3-5-7-12/h3-9,13,17H,10H2,1-2H3/b9-8+
InChIKeyQMCNMOKDMIEPFP-CMDGGOBGSA-N
MW228.10 g/mol
LogP1.24
Rot. Bonds5

About CID 11424718

CID 11424718 (PubChem CID 11424718) has the molecular formula C13H17BN2O and a molecular weight of 228.10 g/mol.

Molecular Properties

Compound NameCID 11424718
PubChem CID11424718
Molecular FormulaC13H17BN2O
Molecular Weight228.10 g/mol
Exact Mass228.14
IUPAC Name—
SMILESC[N+](C)([B-]C#N)CC(O)/C=C/c1ccccc1
InChIInChI=1S/C13H17BN2O/c1-16(2,14-11-15)10-13(17)9-8-12-6-4-3-5-7-12/h3-9,13,17H,10H2,1-2H3/b9-8+
InChIKeyQMCNMOKDMIEPFP-CMDGGOBGSA-N
XLogP1.24
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.10
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 11052128
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
(1E,3R,5S,6E)-1,7-diphenylhepta-1,6-diene-3,5-diol
CID 122402908
1-amino-4-phenylbut-3-en-2-ol
CID 57176606
(E,3R)-1-phenylhex-1-en-5-yn-3-ol
CID 11041183
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
3-phenylprop-2-ene-1,1-diol
CID 54432533
(E)-1-phenyl-6-tri(propan-2-yl)silylhex-1-en-5-yn-3-ol
CID 164687145
(E)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbut-3-en-2-ol
CID 11587217
(2Z,5R,6E)-7-phenylhepta-2,6-diene-1,5-diol
CID 71601870
(E)-2-hydroxy-N,N-dimethyl-4-phenylbut-3-ene-1-sulfonamide
CID 15212439
2-[(E)-1-phenylpent-1-en-3-yl]phenol
CID 13258003

Frequently Asked Questions

What is the IUPAC name of CID 11424718?
The IUPAC name of CID 11424718 (CID 11424718) is not available.
What is the SMILES notation for CID 11424718?
The canonical SMILES for CID 11424718 is C[N+](C)([B-]C#N)CC(O)/C=C/c1ccccc1.
What is the InChIKey of CID 11424718?
The InChIKey is QMCNMOKDMIEPFP-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17BN2O/c1-16(2,14-11-15)10-13(17)9-8-12-6-4-3-5-7-12/h3-9,13,17H,10H2,1-2H3/b9-8+.
What are the key properties of CID 11424718?
CID 11424718 has a molecular weight of 228.10 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11424718 is sourced from PubChem (CID 11424718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).