3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide

C13H10BrN3O3 — CID 82799547

IUPAC3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C13H10BrN3O3/c14-11-7-8(13(15)16)1-6-12(11)20-10-4-2-9(3-5-10)17(18)19/h1-7H,(H3,15,16)
InChIKeyHBWSCGBNGICEKD-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.43
Rot. Bonds4

About 3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide

3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide (PubChem CID 82799547) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide
PubChem CID82799547
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C13H10BrN3O3/c14-11-7-8(13(15)16)1-6-12(11)20-10-4-2-9(3-5-10)17(18)19/h1-7H,(H3,15,16)
InChIKeyHBWSCGBNGICEKD-UHFFFAOYSA-N
XLogP3.43
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.43
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-methylsulfonylphenoxy)benzenecarboximidamide
CID 82787062
3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 82786749
3-bromo-4-(3,4-dichlorophenoxy)benzenecarboximidamide
CID 82799447
3-bromo-4-(4-bromo-3-fluorophenoxy)benzenecarboximidamide
CID 82799032
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
3-bromo-4-[(5-bromo-3-pyridinyl)oxy]benzenecarboximidamide
CID 82799770
3-bromo-4-(3-methoxyphenoxy)benzenecarboximidamide
CID 82799441
4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide
CID 107500011
3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
CID 82799225
2-fluoro-6-(4-nitrophenoxy)benzenecarboximidamide
CID 79017446
3-bromo-4-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 82799228

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide (CID 82799547) is 3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide?
The InChIKey is HBWSCGBNGICEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c14-11-7-8(13(15)16)1-6-12(11)20-10-4-2-9(3-5-10)17(18)19/h1-7H,(H3,15,16).
What are the key properties of 3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide?
3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide has a molecular weight of 336.15 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide is sourced from PubChem (CID 82799547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).