1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine

C12H15N7O2 — CID 168605481

IUPAC1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine
SMILESCn1c(=O)c2cccc(/N=C(\N)N=C(N)N)c2c(=O)n1C
InChIInChI=1S/C12H15N7O2/c1-18-9(20)6-4-3-5-7(8(6)10(21)19(18)2)16-12(15)17-11(13)14/h3-5H,1-2H3,(H6,13,14,15,16,17)
InChIKeyASIJAXASKZYLJI-UHFFFAOYSA-N
MW289.30 g/mol
LogP-1.54
Rot. Bonds1

About 1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine

1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine (PubChem CID 168605481) has the molecular formula C12H15N7O2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine
PubChem CID168605481
Molecular FormulaC12H15N7O2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine
SMILESCn1c(=O)c2cccc(/N=C(\N)N=C(N)N)c2c(=O)n1C
InChIInChI=1S/C12H15N7O2/c1-18-9(20)6-4-3-5-7(8(6)10(21)19(18)2)16-12(15)17-11(13)14/h3-5H,1-2H3,(H6,13,14,15,16,17)
InChIKeyASIJAXASKZYLJI-UHFFFAOYSA-N
XLogP-1.54
TPSA146.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 5-1.54
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'}

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Related Compounds

2-(5-aminonaphthalen-1-yl)-1-(diaminomethylidene)guanidine
CID 11254455
1-(diaminomethylidene)-2-(2,3-dimethylphenyl)guanidine
CID 2730206
1-(diaminomethylidene)-2-(2-methylphenyl)guanidine
CID 7155
1-(diaminomethylidene)-2-[3-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)phenyl]guanidine
CID 168605337
1-(diaminomethylidene)-2-(9,10-dioxoanthracen-1-yl)guanidine
CID 168606063
1-(diaminomethylidene)-2-(2,3-dichlorophenyl)guanidine
CID 2730227
1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid
CID 176527766
1-(diaminomethylidene)-2-(3-methyl-2-phenoxyphenyl)guanidine
CID 168604045
1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine
CID 168604612
1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine
CID 168602691
1-(diaminomethylidene)-2-(2-iodophenyl)guanidine;hydrochloride
CID 146317046
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid
CID 168602060

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine (CID 168605481) is 1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine is Cn1c(=O)c2cccc(/N=C(\N)N=C(N)N)c2c(=O)n1C.
What is the InChIKey of 1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine?
The InChIKey is ASIJAXASKZYLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O2/c1-18-9(20)6-4-3-5-7(8(6)10(21)19(18)2)16-12(15)17-11(13)14/h3-5H,1-2H3,(H6,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine?
1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine has a molecular weight of 289.30 g/mol, XLogP of -1.54, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(2,3-dimethyl-1,4-dioxophthalazin-5-yl)guanidine is sourced from PubChem (CID 168605481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).