2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine

C9H11BrN6O2 — CID 168606043

IUPAC2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1cccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C9H11BrN6O2/c10-4-5-6(14-9(13)15-8(11)12)2-1-3-7(5)16(17)18/h1-3H,4H2,(H6,11,12,13,14,15)
InChIKeyXZCYQAADMOTIOU-UHFFFAOYSA-N
MW315.13 g/mol
LogP0.71
Rot. Bonds3

About 2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine

2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168606043) has the molecular formula C9H11BrN6O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine
PubChem CID168606043
Molecular FormulaC9H11BrN6O2
Molecular Weight315.13 g/mol
Exact Mass314.01
IUPAC Name2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1cccc([N+](=O)[O-])c1CBr
InChIInChI=1S/C9H11BrN6O2/c10-4-5-6(14-9(13)15-8(11)12)2-1-3-7(5)16(17)18/h1-3H,4H2,(H6,11,12,13,14,15)
InChIKeyXZCYQAADMOTIOU-UHFFFAOYSA-N
XLogP0.71
TPSA145.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601634
2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
CID 19771317
2-(bromomethyl)-1-ethyl-3-nitrobenzene
CID 129096805
1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
CID 168603187
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate
CID 168602151
2-(bromomethyl)-1-nitro-3-phenylbenzene
CID 14317416
1-(diaminomethylidene)-2-(5-methoxy-2-methyl-4-nitrophenyl)guanidine
CID 168602780
2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601502
1-(diaminomethylidene)-2-(2,3-dichlorophenyl)guanidine
CID 2730227
1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine
CID 168601619

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine (CID 168606043) is 2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1cccc([N+](=O)[O-])c1CBr.
What is the InChIKey of 2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is XZCYQAADMOTIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN6O2/c10-4-5-6(14-9(13)15-8(11)12)2-1-3-7(5)16(17)18/h1-3H,4H2,(H6,11,12,13,14,15).
What are the key properties of 2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine?
2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 315.13 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168606043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).