CID 89009059

C9H14BN — CID 89009059

IUPAC—
SMILES[B]CC(/C=C\N=C)=C(/C)CC
InChIInChI=1S/C9H14BN/c1-4-8(2)9(7-10)5-6-11-3/h5-6H,3-4,7H2,1-2H3/b6-5-,9-8-
InChIKeyOUJNTZAAMGIAHS-AFJQJTPPSA-N
MW147.03 g/mol
LogP2.51
Rot. Bonds4

About CID 89009059

CID 89009059 (PubChem CID 89009059) has the molecular formula C9H14BN and a molecular weight of 147.03 g/mol.

Molecular Properties

Compound NameCID 89009059
PubChem CID89009059
Molecular FormulaC9H14BN
Molecular Weight147.03 g/mol
Exact Mass147.12
IUPAC Name—
SMILES[B]CC(/C=C\N=C)=C(/C)CC
InChIInChI=1S/C9H14BN/c1-4-8(2)9(7-10)5-6-11-3/h5-6H,3-4,7H2,1-2H3/b6-5-,9-8-
InChIKeyOUJNTZAAMGIAHS-AFJQJTPPSA-N
XLogP2.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.03
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89009059?
The IUPAC name of CID 89009059 (CID 89009059) is not available.
What is the SMILES notation for CID 89009059?
The canonical SMILES for CID 89009059 is [B]CC(/C=C\N=C)=C(/C)CC.
What is the InChIKey of CID 89009059?
The InChIKey is OUJNTZAAMGIAHS-AFJQJTPPSA-N. The full InChI is InChI=1S/C9H14BN/c1-4-8(2)9(7-10)5-6-11-3/h5-6H,3-4,7H2,1-2H3/b6-5-,9-8-.
What are the key properties of CID 89009059?
CID 89009059 has a molecular weight of 147.03 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89009059 is sourced from PubChem (CID 89009059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).