2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide

C14H12BrN3O3 — CID 114884047

IUPAC2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H12BrN3O3/c1-8-7-9(5-6-11(8)18(19)20)21-12-4-2-3-10(15)13(12)14(16)17/h2-7H,1H3,(H3,16,17)
InChIKeyXEGHUWUKDFAEKE-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.74
Rot. Bonds4

About 2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide

2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide (PubChem CID 114884047) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
PubChem CID114884047
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Br)cccc1Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H12BrN3O3/c1-8-7-9(5-6-11(8)18(19)20)21-12-4-2-3-10(15)13(12)14(16)17/h2-7H,1H3,(H3,16,17)
InChIKeyXEGHUWUKDFAEKE-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)benzenecarboximidamide
CID 114893294
4-(2-bromophenoxy)-2-methyl-1-nitrobenzene
CID 20610463
2-bromo-6-(3,5-dimethoxyphenoxy)benzenecarboximidamide
CID 114884034
2-bromo-6-(4-tert-butylphenoxy)benzenecarboximidamide
CID 114883994
2-(2-bromo-6-nitrophenoxy)-6-chlorobenzenecarboximidamide
CID 81495765
2-bromo-6-(5-methyl-2-nitrophenoxy)benzoic acid
CID 114888655
2-bromo-4-(5-chloro-2-nitrophenoxy)benzenecarboximidamide
CID 107279610
2-bromo-6-[4-(2-hydroxyethyl)phenoxy]benzenecarboximidamide
CID 107708988
2-bromo-6-(4-butan-2-ylphenoxy)benzenecarboximidamide
CID 107665095
2-(3-chloro-4-nitrophenoxy)-4-methylbenzenecarboximidamide
CID 62307325
2-fluoro-6-(4-nitrophenoxy)benzenecarboximidamide
CID 79017446
5-methyl-2-(3-nitrophenoxy)benzenecarboximidamide
CID 107930786

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide?
The IUPAC name of 2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide (CID 114884047) is 2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide?
The canonical SMILES for 2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide is [H]/N=C(\N)c1c(Br)cccc1Oc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide?
The InChIKey is XEGHUWUKDFAEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-8-7-9(5-6-11(8)18(19)20)21-12-4-2-3-10(15)13(12)14(16)17/h2-7H,1H3,(H3,16,17).
What are the key properties of 2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide?
2-bromo-6-(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 2-bromo-6-(3-methyl-4-nitrophenoxy)benzenecarboximidamide is sourced from PubChem (CID 114884047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).