3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide

C12H11BrClN3O2 — CID 159230943

IUPAC3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
SMILESCn1ccc(OCc2c(Br)cccc2C(=O)NCl)n1
InChIInChI=1S/C12H11BrClN3O2/c1-17-6-5-11(16-17)19-7-9-8(12(18)15-14)3-2-4-10(9)13/h2-6H,7H2,1H3,(H,15,18)
InChIKeyKSWSXLKXHYCIRB-UHFFFAOYSA-N
MW344.60 g/mol
LogP2.65
Rot. Bonds4

About 3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide

3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide (PubChem CID 159230943) has the molecular formula C12H11BrClN3O2 and a molecular weight of 344.60 g/mol. Its IUPAC name is 3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
PubChem CID159230943
Molecular FormulaC12H11BrClN3O2
Molecular Weight344.60 g/mol
Exact Mass342.97
IUPAC Name3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
SMILESCn1ccc(OCc2c(Br)cccc2C(=O)NCl)n1
InChIInChI=1S/C12H11BrClN3O2/c1-17-6-5-11(16-17)19-7-9-8(12(18)15-14)3-2-4-10(9)13/h2-6H,7H2,1H3,(H,15,18)
InChIKeyKSWSXLKXHYCIRB-UHFFFAOYSA-N
XLogP2.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide?
The IUPAC name of 3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide (CID 159230943) is 3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide.
What is the SMILES notation for 3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide?
The canonical SMILES for 3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide is Cn1ccc(OCc2c(Br)cccc2C(=O)NCl)n1.
What is the InChIKey of 3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide?
The InChIKey is KSWSXLKXHYCIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O2/c1-17-6-5-11(16-17)19-7-9-8(12(18)15-14)3-2-4-10(9)13/h2-6H,7H2,1H3,(H,15,18).
What are the key properties of 3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide?
3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide has a molecular weight of 344.60 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide is sourced from PubChem (CID 159230943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).