1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine

C12H9BrN2O2S — CID 707786

IUPAC1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine
SMILESCc1c(/N=C/c2ccc(Br)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN2O2S/c1-8-10(3-2-4-11(8)15(16)17)14-7-9-5-6-12(13)18-9/h2-7H,1H3/b14-7+
InChIKeyBPWDRHYDVKYRHL-VGOFMYFVSA-N
MW325.19 g/mol
LogP4.48
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine

1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine (PubChem CID 707786) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine
PubChem CID707786
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine
SMILESCc1c(/N=C/c2ccc(Br)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN2O2S/c1-8-10(3-2-4-11(8)15(16)17)14-7-9-5-6-12(13)18-9/h2-7H,1H3/b14-7+
InChIKeyBPWDRHYDVKYRHL-VGOFMYFVSA-N
XLogP4.48
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine (CID 707786) is 1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine is Cc1c(/N=C/c2ccc(Br)s2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine?
The InChIKey is BPWDRHYDVKYRHL-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-8-10(3-2-4-11(8)15(16)17)14-7-9-5-6-12(13)18-9/h2-7H,1H3/b14-7+.
What are the key properties of 1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine?
1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine has a molecular weight of 325.19 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-N-(2-methyl-3-nitrophenyl)methanimine is sourced from PubChem (CID 707786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).