CID 156897783

C17H27BBrN3O — CID 156897783

IUPAC—
SMILESCC.CC.[B]c1nc(Br)c(C(=O)NC(/C=C\C=C)=C/CC)n1C
InChIInChI=1S/C13H15BBrN3O.2C2H6/c1-4-6-8-9(7-5-2)16-12(19)10-11(15)17-13(14)18(10)3;2*1-2/h4,6-8H,1,5H2,2-3H3,(H,16,19);2*1-2H3/b8-6-,9-7+;;
InChIKeyVMCZKYUEVXMKCP-UYYQRFHASA-N
MW380.14 g/mol
LogP3.79
Rot. Bonds5

About CID 156897783

CID 156897783 (PubChem CID 156897783) has the molecular formula C17H27BBrN3O and a molecular weight of 380.14 g/mol.

Molecular Properties

Compound NameCID 156897783
PubChem CID156897783
Molecular FormulaC17H27BBrN3O
Molecular Weight380.14 g/mol
Exact Mass379.14
IUPAC Name—
SMILESCC.CC.[B]c1nc(Br)c(C(=O)NC(/C=C\C=C)=C/CC)n1C
InChIInChI=1S/C13H15BBrN3O.2C2H6/c1-4-6-8-9(7-5-2)16-12(19)10-11(15)17-13(14)18(10)3;2*1-2/h4,6-8H,1,5H2,2-3H3,(H,16,19);2*1-2H3/b8-6-,9-7+;;
InChIKeyVMCZKYUEVXMKCP-UYYQRFHASA-N
XLogP3.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.14
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 156897783?
The IUPAC name of CID 156897783 (CID 156897783) is not available.
What is the SMILES notation for CID 156897783?
The canonical SMILES for CID 156897783 is CC.CC.[B]c1nc(Br)c(C(=O)NC(/C=C\C=C)=C/CC)n1C.
What is the InChIKey of CID 156897783?
The InChIKey is VMCZKYUEVXMKCP-UYYQRFHASA-N. The full InChI is InChI=1S/C13H15BBrN3O.2C2H6/c1-4-6-8-9(7-5-2)16-12(19)10-11(15)17-13(14)18(10)3;2*1-2/h4,6-8H,1,5H2,2-3H3,(H,16,19);2*1-2H3/b8-6-,9-7+;;.
What are the key properties of CID 156897783?
CID 156897783 has a molecular weight of 380.14 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156897783 is sourced from PubChem (CID 156897783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).