methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate

C18H16N6O4 — CID 168601878

IUPACmethyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(/N=C(\N)N=C(N)N)cc3C2=O)cc1
InChIInChI=1S/C18H16N6O4/c1-28-16(27)9-2-5-11(6-3-9)24-14(25)12-7-4-10(8-13(12)15(24)26)22-18(21)23-17(19)20/h2-8H,1H3,(H6,19,20,21,22,23)
InChIKeyWBUDYMXBSZYRDJ-UHFFFAOYSA-N
MW380.36 g/mol
LogP0.49
Rot. Bonds3

About methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate

methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 168601878) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID168601878
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Namemethyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(/N=C(\N)N=C(N)N)cc3C2=O)cc1
InChIInChI=1S/C18H16N6O4/c1-28-16(27)9-2-5-11(6-3-9)24-14(25)12-7-4-10(8-13(12)15(24)26)22-18(21)23-17(19)20/h2-8H,1H3,(H6,19,20,21,22,23)
InChIKeyWBUDYMXBSZYRDJ-UHFFFAOYSA-N
XLogP0.49
TPSA166.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 50.49
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4163716
1-(diaminomethylidene)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]guanidine
CID 168603417
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 172976151
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine
CID 168604194
2-(4-carbonochloridoylphenyl)-1,3-dioxoisoindole-5-carbonyl chloride
CID 3557802
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate (CID 168601878) is methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate is COC(=O)c1ccc(N2C(=O)c3ccc(/N=C(\N)N=C(N)N)cc3C2=O)cc1.
What is the InChIKey of methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is WBUDYMXBSZYRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4/c1-28-16(27)9-2-5-11(6-3-9)24-14(25)12-7-4-10(8-13(12)15(24)26)22-18(21)23-17(19)20/h2-8H,1H3,(H6,19,20,21,22,23).
What are the key properties of methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate?
methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 380.36 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 168601878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).