[1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone

C13H11BrClN3O2 — CID 150608264

IUPAC[1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone
SMILESCC1NCCN(c2nc3cc(Cl)cc(Br)c3o2)C1=C=O
InChIInChI=1S/C13H11BrClN3O2/c1-7-11(6-19)18(3-2-16-7)13-17-10-5-8(15)4-9(14)12(10)20-13/h4-5,7,16H,2-3H2,1H3
InChIKeyITINFMZVTMUZEZ-UHFFFAOYSA-N
MW356.61 g/mol
LogP2.76
Rot. Bonds1

About [1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone

[1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone (PubChem CID 150608264) has the molecular formula C13H11BrClN3O2 and a molecular weight of 356.61 g/mol. Its IUPAC name is [1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone
PubChem CID150608264
Molecular FormulaC13H11BrClN3O2
Molecular Weight356.61 g/mol
Exact Mass354.97
IUPAC Name[1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone
SMILESCC1NCCN(c2nc3cc(Cl)cc(Br)c3o2)C1=C=O
InChIInChI=1S/C13H11BrClN3O2/c1-7-11(6-19)18(3-2-16-7)13-17-10-5-8(15)4-9(14)12(10)20-13/h4-5,7,16H,2-3H2,1H3
InChIKeyITINFMZVTMUZEZ-UHFFFAOYSA-N
XLogP2.76
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone?
The IUPAC name of [1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone (CID 150608264) is [1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone.
What is the SMILES notation for [1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone?
The canonical SMILES for [1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone is CC1NCCN(c2nc3cc(Cl)cc(Br)c3o2)C1=C=O.
What is the InChIKey of [1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone?
The InChIKey is ITINFMZVTMUZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O2/c1-7-11(6-19)18(3-2-16-7)13-17-10-5-8(15)4-9(14)12(10)20-13/h4-5,7,16H,2-3H2,1H3.
What are the key properties of [1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone?
[1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone has a molecular weight of 356.61 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-bromo-5-chloro-1,3-benzoxazol-2-yl)-3-methylpiperazin-2-ylidene]methanone is sourced from PubChem (CID 150608264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).