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

C14H12BrN3O3 — CID 114893294

IUPAC5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H12BrN3O3/c1-8-6-10(3-4-12(8)18(19)20)21-13-5-2-9(15)7-11(13)14(16)17/h2-7H,1H3,(H3,16,17)
InChIKeyJIZNCMQQDKUVGA-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.74
Rot. Bonds4

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

5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide (PubChem CID 114893294) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
PubChem CID114893294
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H12BrN3O3/c1-8-6-10(3-4-12(8)18(19)20)21-13-5-2-9(15)7-11(13)14(16)17/h2-7H,1H3,(H3,16,17)
InChIKeyJIZNCMQQDKUVGA-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

5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
5-bromo-2-(3-nitrophenoxy)benzenecarboximidamide
CID 114893291
2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
CID 114884047
5-methyl-2-(4-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 107930807
4-(2,4-dibromophenoxy)-2-methylbenzenecarboximidamide
CID 81276266
5-bromo-2-(4-ethoxyphenoxy)benzenecarboximidamide
CID 114893227
2-(3-chloro-4-nitrophenoxy)-4-methylbenzenecarboximidamide
CID 62307325
[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine
CID 61030911
5-methyl-2-(3-nitrophenoxy)benzenecarboximidamide
CID 107930786
5-bromo-2-(2-chloro-4-nitrophenoxy)benzenecarboximidamide
CID 114893295
2-bromo-4-(5-chloro-2-nitrophenoxy)benzenecarboximidamide
CID 107279610
4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene
CID 63670402

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide?
The IUPAC name of 5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide (CID 114893294) is 5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1Oc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide?
The InChIKey is JIZNCMQQDKUVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-8-6-10(3-4-12(8)18(19)20)21-13-5-2-9(15)7-11(13)14(16)17/h2-7H,1H3,(H3,16,17).
What are the key properties of 5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide?
5-bromo-2-(3-methyl-4-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 5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide is sourced from PubChem (CID 114893294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).