2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine

C9H11BrN6O2 — CID 168601502

IUPAC2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1/N=C(/N)N=C(N)N
InChIInChI=1S/C9H11BrN6O2/c1-4-2-5(10)3-6(16(17)18)7(4)14-9(13)15-8(11)12/h2-3H,1H3,(H6,11,12,13,14,15)
InChIKeyCBIXHRUMCOEMQQ-UHFFFAOYSA-N
MW315.13 g/mol
LogP0.89
Rot. Bonds2

About 2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine

2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168601502) has the molecular formula C9H11BrN6O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is 2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine
PubChem CID168601502
Molecular FormulaC9H11BrN6O2
Molecular Weight315.13 g/mol
Exact Mass314.01
IUPAC Name2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1/N=C(/N)N=C(N)N
InChIInChI=1S/C9H11BrN6O2/c1-4-2-5(10)3-6(16(17)18)7(4)14-9(13)15-8(11)12/h2-3H,1H3,(H6,11,12,13,14,15)
InChIKeyCBIXHRUMCOEMQQ-UHFFFAOYSA-N
XLogP0.89
TPSA145.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 50.89
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-bromo-6-methyl-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601595
1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
CID 168603187
1-(diaminomethylidene)-2-(5-methoxy-2-methyl-4-nitrophenyl)guanidine
CID 168602780
4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid
CID 168602736
(4-bromo-2-methyl-6-nitrophenyl)methanol
CID 118806075
2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168605702
ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate
CID 168602151
2-(3-bromo-2-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601634
2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid
CID 163353838
5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134629398
2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine
CID 168601905
1-(diaminomethylidene)-2-(2,6-dichloro-4-methylphenyl)guanidine
CID 21161372

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine (CID 168601502) is 2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine is Cc1cc(Br)cc([N+](=O)[O-])c1/N=C(/N)N=C(N)N.
What is the InChIKey of 2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is CBIXHRUMCOEMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN6O2/c1-4-2-5(10)3-6(16(17)18)7(4)14-9(13)15-8(11)12/h2-3H,1H3,(H6,11,12,13,14,15).
What are the key properties of 2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine?
2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 315.13 g/mol, XLogP of 0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168601502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).