1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine

C9H11N7O4 — CID 168603187

IUPAC1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
SMILESCc1c([N+](=O)[O-])cc(/N=C(\N)N=C(N)N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N7O4/c1-4-6(15(17)18)2-5(3-7(4)16(19)20)13-9(12)14-8(10)11/h2-3H,1H3,(H6,10,11,12,13,14)
InChIKeyRKZFYDFMCFARDM-UHFFFAOYSA-N
MW281.23 g/mol
LogP0.03
Rot. Bonds3

About 1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine

1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine (PubChem CID 168603187) has the molecular formula C9H11N7O4 and a molecular weight of 281.23 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
PubChem CID168603187
Molecular FormulaC9H11N7O4
Molecular Weight281.23 g/mol
Exact Mass281.09
IUPAC Name1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
SMILESCc1c([N+](=O)[O-])cc(/N=C(\N)N=C(N)N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N7O4/c1-4-6(15(17)18)2-5(3-7(4)16(19)20)13-9(12)14-8(10)11/h2-3H,1H3,(H6,10,11,12,13,14)
InChIKeyRKZFYDFMCFARDM-UHFFFAOYSA-N
XLogP0.03
TPSA189.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601502
1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine
CID 168606009
1-(diaminomethylidene)-2-(5-methoxy-2-methyl-4-nitrophenyl)guanidine
CID 168602780
bis(1-(diaminomethylidene)-2-(3,5-dimethylphenyl)guanidine);ethene
CID 70011806
4-methyl-3,5-dinitroaniline
CID 29574
ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate
CID 168602151
1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603025
1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine
CID 168603863
2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine
CID 168606043
2-(2-bromo-6-methyl-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601595
1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603764
2-methyl-1,3,5-trinitrobenzene
CID 87172748

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine (CID 168603187) is 1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine is Cc1c([N+](=O)[O-])cc(/N=C(\N)N=C(N)N)cc1[N+](=O)[O-].
What is the InChIKey of 1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine?
The InChIKey is RKZFYDFMCFARDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O4/c1-4-6(15(17)18)2-5(3-7(4)16(19)20)13-9(12)14-8(10)11/h2-3H,1H3,(H6,10,11,12,13,14).
What are the key properties of 1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine?
1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine has a molecular weight of 281.23 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine is sourced from PubChem (CID 168603187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).