2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine

C8H7BrClN5O3 — CID 173024061

IUPAC2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine
SMILESNC(=N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1Br)NO
InChIInChI=1S/C8H7BrClN5O3/c9-7-4(3-12-13-8(11)14-16)1-5(10)2-6(7)15(17)18/h1-3,16H,(H3,11,13,14)/b12-3+
InChIKeyPQFIYBNZKQNOHR-KGVSQERTSA-N
MW336.53 g/mol
LogP1.64
Rot. Bonds3

About 2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine

2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine (PubChem CID 173024061) has the molecular formula C8H7BrClN5O3 and a molecular weight of 336.53 g/mol. Its IUPAC name is 2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine.

Molecular Properties

Compound Name2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine
PubChem CID173024061
Molecular FormulaC8H7BrClN5O3
Molecular Weight336.53 g/mol
Exact Mass334.94
IUPAC Name2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine
SMILESNC(=N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1Br)NO
InChIInChI=1S/C8H7BrClN5O3/c9-7-4(3-12-13-8(11)14-16)1-5(10)2-6(7)15(17)18/h1-3,16H,(H3,11,13,14)/b12-3+
InChIKeyPQFIYBNZKQNOHR-KGVSQERTSA-N
XLogP1.64
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

acetic acid;2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]guanidine
CID 87175720
2-[(5-chloro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 85326105
2-[(E)-(6-chloro-2,3-dinitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 10277141
2-[(E)-(4-fluoro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 10158636
2-[(2-fluoro-5-nitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 90876369
2-[(E)-(2-chloro-3,4-dimethoxy-6-nitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 10300026
1-hydroxy-2-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 139982862
2-[(benzhydrylidenehydrazinylidene)methyl]-4-chloro-6-nitrophenol
CID 2391679
1-hydroxy-2-[(3-nitrophenyl)methylideneamino]guanidine
CID 3664768
[[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 173023971
2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine
CID 168590516
2-[(E)-(4-chlorophenyl)methylideneamino]-1-hydroxyguanidine
CID 173023950

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine?
The IUPAC name of 2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine (CID 173024061) is 2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine.
What is the SMILES notation for 2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine?
The canonical SMILES for 2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine is NC(=N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1Br)NO.
What is the InChIKey of 2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine?
The InChIKey is PQFIYBNZKQNOHR-KGVSQERTSA-N. The full InChI is InChI=1S/C8H7BrClN5O3/c9-7-4(3-12-13-8(11)14-16)1-5(10)2-6(7)15(17)18/h1-3,16H,(H3,11,13,14)/b12-3+.
What are the key properties of 2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine?
2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine has a molecular weight of 336.53 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-bromo-5-chloro-3-nitrophenyl)methylideneamino]-1-hydroxyguanidine is sourced from PubChem (CID 173024061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).