4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide

C13H9Cl2N3O3 — CID 107500011

IUPAC4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9Cl2N3O3/c14-9-5-11(18(19)20)12(6-10(9)15)21-8-3-1-7(2-4-8)13(16)17/h1-6H,(H3,16,17)
InChIKeyIKYCSRKSIHEZDE-UHFFFAOYSA-N
MW326.14 g/mol
LogP3.98
Rot. Bonds4

About 4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide

4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide (PubChem CID 107500011) has the molecular formula C13H9Cl2N3O3 and a molecular weight of 326.14 g/mol. Its IUPAC name is 4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide
PubChem CID107500011
Molecular FormulaC13H9Cl2N3O3
Molecular Weight326.14 g/mol
Exact Mass325.00
IUPAC Name4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9Cl2N3O3/c14-9-5-11(18(19)20)12(6-10(9)15)21-8-3-1-7(2-4-8)13(16)17/h1-6H,(H3,16,17)
InChIKeyIKYCSRKSIHEZDE-UHFFFAOYSA-N
XLogP3.98
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 53.98
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

2-(4,5-dichloro-2-nitrophenoxy)pyrimidine-4-carboximidamide
CID 107551290
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
3-chloro-4-(2-chloro-6-nitrophenoxy)benzenecarboximidamide
CID 107716974
3-bromo-4-(4-nitrophenoxy)benzenecarboximidamide
CID 82799547
2-bromo-4-(5-chloro-2-nitrophenoxy)benzenecarboximidamide
CID 107279610
6-(4-methoxy-2-nitrophenoxy)pyridine-3-carboximidamide
CID 61031687
2-(3-chloro-4-nitrophenoxy)-4-methylbenzenecarboximidamide
CID 62307325
4-(3-chloro-2-fluorophenoxy)benzenecarboximidamide
CID 116689225
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide
CID 153322009
1-(3-bromo-4-fluorophenoxy)-4,5-dichloro-2-nitrobenzene
CID 83234613
3-bromo-4-(5-methyl-2-nitrophenoxy)benzenecarboximidamide
CID 82786749

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide?
The IUPAC name of 4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide (CID 107500011) is 4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide.
What is the SMILES notation for 4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide?
The canonical SMILES for 4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide?
The InChIKey is IKYCSRKSIHEZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O3/c14-9-5-11(18(19)20)12(6-10(9)15)21-8-3-1-7(2-4-8)13(16)17/h1-6H,(H3,16,17).
What are the key properties of 4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide?
4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide has a molecular weight of 326.14 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide is sourced from PubChem (CID 107500011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).