2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine

C8H8BrN5O3 — CID 168592594

IUPAC2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine
SMILESNC(N)=NN=Cc1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8BrN5O3/c9-5-1-4(3-12-13-8(10)11)2-6(7(5)15)14(16)17/h1-3,15H,(H4,10,11,13)
InChIKeyODHVCRACUVMCLS-UHFFFAOYSA-N
MW302.09 g/mol
LogP0.67
Rot. Bonds3

About 2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine

2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine (PubChem CID 168592594) has the molecular formula C8H8BrN5O3 and a molecular weight of 302.09 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine
PubChem CID168592594
Molecular FormulaC8H8BrN5O3
Molecular Weight302.09 g/mol
Exact Mass300.98
IUPAC Name2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine
SMILESNC(N)=NN=Cc1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8BrN5O3/c9-5-1-4(3-12-13-8(10)11)2-6(7(5)15)14(16)17/h1-3,15H,(H4,10,11,13)
InChIKeyODHVCRACUVMCLS-UHFFFAOYSA-N
XLogP0.67
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.09
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine
CID 87175667
3-bromo-4-hydroxy-5-nitrobenzaldehyde
CID 1494378
2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine
CID 168590516
2-[(E)-[3-nitro-4-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 87880613
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
acetic acid;2-[(E)-(3,5-dinitrophenyl)methylideneamino]guanidine
CID 89145272
2-[(3-iodo-5-nitrophenyl)methylideneamino]guanidine
CID 168592777
N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 135606510
2-[[3-bromo-5-[(diaminomethylidenehydrazinylidene)methyl]phenyl]methylideneamino]guanidine
CID 140931951
4-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135679023
3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde
CID 158318447
2-[(E)-(3,4-dibromophenyl)methylideneamino]guanidine
CID 44542176

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine (CID 168592594) is 2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine is NC(N)=NN=Cc1cc(Br)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine?
The InChIKey is ODHVCRACUVMCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN5O3/c9-5-1-4(3-12-13-8(10)11)2-6(7(5)15)14(16)17/h1-3,15H,(H4,10,11,13).
What are the key properties of 2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine?
2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine has a molecular weight of 302.09 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]guanidine is sourced from PubChem (CID 168592594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).