CID 156803048

C10H14BN3 — CID 156803048

IUPAC—
SMILES[H]/N=C([B])/C=C1/N=CC(C)=C(C(C)C)N1
InChIInChI=1S/C10H14BN3/c1-6(2)10-7(3)5-13-9(14-10)4-8(11)12/h4-6,12,14H,1-3H3/b9-4-,12-8-
InChIKeyVQCRPUYUQKRWDF-XTGDLWEHSA-N
MW187.06 g/mol
LogP1.58
Rot. Bonds2

About CID 156803048

CID 156803048 (PubChem CID 156803048) has the molecular formula C10H14BN3 and a molecular weight of 187.06 g/mol.

Molecular Properties

Compound NameCID 156803048
PubChem CID156803048
Molecular FormulaC10H14BN3
Molecular Weight187.06 g/mol
Exact Mass187.13
IUPAC Name—
SMILES[H]/N=C([B])/C=C1/N=CC(C)=C(C(C)C)N1
InChIInChI=1S/C10H14BN3/c1-6(2)10-7(3)5-13-9(14-10)4-8(11)12/h4-6,12,14H,1-3H3/b9-4-,12-8-
InChIKeyVQCRPUYUQKRWDF-XTGDLWEHSA-N
XLogP1.58
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.06
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 156803048?
The IUPAC name of CID 156803048 (CID 156803048) is not available.
What is the SMILES notation for CID 156803048?
The canonical SMILES for CID 156803048 is [H]/N=C([B])/C=C1/N=CC(C)=C(C(C)C)N1.
What is the InChIKey of CID 156803048?
The InChIKey is VQCRPUYUQKRWDF-XTGDLWEHSA-N. The full InChI is InChI=1S/C10H14BN3/c1-6(2)10-7(3)5-13-9(14-10)4-8(11)12/h4-6,12,14H,1-3H3/b9-4-,12-8-.
What are the key properties of CID 156803048?
CID 156803048 has a molecular weight of 187.06 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156803048 is sourced from PubChem (CID 156803048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).