1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine

C8H7BrN6O5 — CID 135921231

IUPAC1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine
SMILESN/C(=N/[N+](=O)[O-])N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H7BrN6O5/c9-5-1-4(7(16)6(2-5)14(17)18)3-11-12-8(10)13-15(19)20/h1-3,16H,(H3,10,12,13)/b11-3+
InChIKeyASHHKPJTAJXNRS-QDEBKDIKSA-N
MW347.09 g/mol
LogP0.49
Rot. Bonds4

About 1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine

1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine (PubChem CID 135921231) has the molecular formula C8H7BrN6O5 and a molecular weight of 347.09 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine
PubChem CID135921231
Molecular FormulaC8H7BrN6O5
Molecular Weight347.09 g/mol
Exact Mass345.97
IUPAC Name1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine
SMILESN/C(=N/[N+](=O)[O-])N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H7BrN6O5/c9-5-1-4(7(16)6(2-5)14(17)18)3-11-12-8(10)13-15(19)20/h1-3,16H,(H3,10,12,13)/b11-3+
InChIKeyASHHKPJTAJXNRS-QDEBKDIKSA-N
XLogP0.49
TPSA169.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.09
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 4300530
[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135684219
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579521
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-chlorobenzamide
CID 135643467
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 136863460
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4163851
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3503714
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 136844889
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 135614429
1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-nitroguanidine
CID 135444892

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine (CID 135921231) is 1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine is N/C(=N/[N+](=O)[O-])N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine?
The InChIKey is ASHHKPJTAJXNRS-QDEBKDIKSA-N. The full InChI is InChI=1S/C8H7BrN6O5/c9-5-1-4(7(16)6(2-5)14(17)18)3-11-12-8(10)13-15(19)20/h1-3,16H,(H3,10,12,13)/b11-3+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine?
1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine has a molecular weight of 347.09 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine is sourced from PubChem (CID 135921231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).