CID 149073114

C9H15BN4 — CID 149073114

IUPAC—
SMILES[B]C1=NC(N)C(C/N=C/CC)C=C1N
InChIInChI=1S/C9H15BN4/c1-2-3-13-5-6-4-7(11)8(10)14-9(6)12/h3-4,6,9H,2,5,11-12H2,1H3/b13-3+
InChIKeyIRHZHPFGCFOBJI-QLKAYGNNSA-N
MW190.06 g/mol
LogP-0.21
Rot. Bonds3

About CID 149073114

CID 149073114 (PubChem CID 149073114) has the molecular formula C9H15BN4 and a molecular weight of 190.06 g/mol.

Molecular Properties

Compound NameCID 149073114
PubChem CID149073114
Molecular FormulaC9H15BN4
Molecular Weight190.06 g/mol
Exact Mass190.14
IUPAC Name—
SMILES[B]C1=NC(N)C(C/N=C/CC)C=C1N
InChIInChI=1S/C9H15BN4/c1-2-3-13-5-6-4-7(11)8(10)14-9(6)12/h3-4,6,9H,2,5,11-12H2,1H3/b13-3+
InChIKeyIRHZHPFGCFOBJI-QLKAYGNNSA-N
XLogP-0.21
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.06
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 149073114?
The IUPAC name of CID 149073114 (CID 149073114) is not available.
What is the SMILES notation for CID 149073114?
The canonical SMILES for CID 149073114 is [B]C1=NC(N)C(C/N=C/CC)C=C1N.
What is the InChIKey of CID 149073114?
The InChIKey is IRHZHPFGCFOBJI-QLKAYGNNSA-N. The full InChI is InChI=1S/C9H15BN4/c1-2-3-13-5-6-4-7(11)8(10)14-9(6)12/h3-4,6,9H,2,5,11-12H2,1H3/b13-3+.
What are the key properties of CID 149073114?
CID 149073114 has a molecular weight of 190.06 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149073114 is sourced from PubChem (CID 149073114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).