2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine

C8H9BrN6O2 — CID 168601634

IUPAC2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1cccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H9BrN6O2/c9-4-2-1-3-5(6(4)15(16)17)13-8(12)14-7(10)11/h1-3H,(H6,10,11,12,13,14)
InChIKeyWBAVEGXOJAVMTI-UHFFFAOYSA-N
MW301.10 g/mol
LogP0.58
Rot. Bonds2

About 2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine

2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168601634) has the molecular formula C8H9BrN6O2 and a molecular weight of 301.10 g/mol. Its IUPAC name is 2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine
PubChem CID168601634
Molecular FormulaC8H9BrN6O2
Molecular Weight301.10 g/mol
Exact Mass300.00
IUPAC Name2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1cccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H9BrN6O2/c9-4-2-1-3-5(6(4)15(16)17)13-8(12)14-7(10)11/h1-3H,(H6,10,11,12,13,14)
InChIKeyWBAVEGXOJAVMTI-UHFFFAOYSA-N
XLogP0.58
TPSA145.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine
CID 168606043
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601502
2-(2-bromo-6-methyl-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601595
1-(diaminomethylidene)-2-(2,3-dimethylphenyl)guanidine
CID 2730206
1-(diaminomethylidene)-2-(2,3-dichlorophenyl)guanidine
CID 2730227
1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine
CID 168601619
1-(diaminomethylidene)-2-(2-methylphenyl)guanidine
CID 7155
1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
CID 168603187
1-(diaminomethylidene)-2-(5-methoxy-2-methyl-4-nitrophenyl)guanidine
CID 168602780
2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168605702
ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate
CID 168602151

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine (CID 168601634) is 2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1cccc(Br)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is WBAVEGXOJAVMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN6O2/c9-4-2-1-3-5(6(4)15(16)17)13-8(12)14-7(10)11/h1-3H,(H6,10,11,12,13,14).
What are the key properties of 2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine?
2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 301.10 g/mol, XLogP of 0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168601634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).