2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide

C9H8Br2ClN3O2 — CID 169367133

IUPAC2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide
SMILESCc1c(/N=C(/N)CCl)c(Br)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H8Br2ClN3O2/c1-4-8(14-7(13)3-12)5(10)2-6(11)9(4)15(16)17/h2H,3H2,1H3,(H2,13,14)
InChIKeySXGQJIWUDBRPBN-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.66
Rot. Bonds3

About 2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide

2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide (PubChem CID 169367133) has the molecular formula C9H8Br2ClN3O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide
PubChem CID169367133
Molecular FormulaC9H8Br2ClN3O2
Molecular Weight385.44 g/mol
Exact Mass382.87
IUPAC Name2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide
SMILESCc1c(/N=C(/N)CCl)c(Br)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H8Br2ClN3O2/c1-4-8(14-7(13)3-12)5(10)2-6(11)9(4)15(16)17/h2H,3H2,1H3,(H2,13,14)
InChIKeySXGQJIWUDBRPBN-UHFFFAOYSA-N
XLogP3.66
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide (CID 169367133) is 2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide is Cc1c(/N=C(/N)CCl)c(Br)cc(Br)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide?
The InChIKey is SXGQJIWUDBRPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2ClN3O2/c1-4-8(14-7(13)3-12)5(10)2-6(11)9(4)15(16)17/h2H,3H2,1H3,(H2,13,14).
What are the key properties of 2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide?
2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide has a molecular weight of 385.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(4,6-dibromo-2-methyl-3-nitrophenyl)ethanimidamide is sourced from PubChem (CID 169367133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).