3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide

C14H12BrN3O3 — CID 82786749

IUPAC3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(C)ccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H12BrN3O3/c1-8-2-4-11(18(19)20)13(6-8)21-12-5-3-9(14(16)17)7-10(12)15/h2-7H,1H3,(H3,16,17)
InChIKeyZSBVNHCZMPYHSJ-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.74
Rot. Bonds4

About 3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide

3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide (PubChem CID 82786749) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide
PubChem CID82786749
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(C)ccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H12BrN3O3/c1-8-2-4-11(18(19)20)13(6-8)21-12-5-3-9(14(16)17)7-10(12)15/h2-7H,1H3,(H3,16,17)
InChIKeyZSBVNHCZMPYHSJ-UHFFFAOYSA-N
XLogP3.74
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

3-bromo-4-(4-methylphenoxy)benzenecarboximidamide
CID 82799325
3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide
CID 82799547
1-[3-bromo-4-(4-methyl-2-nitrophenoxy)phenyl]ethanone
CID 62909886
5-methyl-2-(4-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 107930807
1-[3-bromo-4-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 62911397
2-(2-bromophenoxy)-4-methyl-1-nitrobenzene
CID 75356396
3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
CID 82799225
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
3-bromo-4-(5-methyl-2-nitrophenoxy)pyridine
CID 113452203
3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide
CID 82787062
3-bromo-4-(4-chloro-2,6-dimethylphenoxy)benzenecarboximidamide
CID 82800181
5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide (CID 82786749) is 3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2cc(C)ccc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of 3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide?
The InChIKey is ZSBVNHCZMPYHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-8-2-4-11(18(19)20)13(6-8)21-12-5-3-9(14(16)17)7-10(12)15/h2-7H,1H3,(H3,16,17).
What are the key properties of 3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide?
3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide has a molecular weight of 350.17 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide is sourced from PubChem (CID 82786749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).