methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate

C11H15N5O4 — CID 168604107

IUPACmethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(/N=C(\N)N=C(N)N)c(O)c(OC)c1
InChIInChI=1S/C11H15N5O4/c1-19-7-4-5(9(18)20-2)3-6(8(7)17)15-11(14)16-10(12)13/h3-4,17H,1-2H3,(H6,12,13,14,15,16)
InChIKeyKAJQERVUOMNJCW-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.59
Rot. Bonds3

About methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate

methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate (PubChem CID 168604107) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
PubChem CID168604107
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Namemethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(/N=C(\N)N=C(N)N)c(O)c(OC)c1
InChIInChI=1S/C11H15N5O4/c1-19-7-4-5(9(18)20-2)3-6(8(7)17)15-11(14)16-10(12)13/h3-4,17H,1-2H3,(H6,12,13,14,15,16)
InChIKeyKAJQERVUOMNJCW-UHFFFAOYSA-N
XLogP-0.59
TPSA158.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate with MolForge

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Related Compounds

methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
CID 168603554
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
methyl 4-hydroxy-3-iodo-5-methoxybenzoate
CID 53426739
2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine
CID 168605908
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate
CID 168603490
1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine
CID 168604047
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(4-methylpiperidin-1-yl)benzoate
CID 168603550
methyl 4-hydroxy-3-(1-hydroxyethyl)-5-methoxybenzoate
CID 117325019
1-(diaminomethylidene)-2-(2,5-dimethoxyphenyl)guanidine
CID 2968809
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate
CID 168605132
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168602205
2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168601995

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate?
The IUPAC name of methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate (CID 168604107) is methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate.
What is the SMILES notation for methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate?
The canonical SMILES for methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate is COC(=O)c1cc(/N=C(\N)N=C(N)N)c(O)c(OC)c1.
What is the InChIKey of methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate?
The InChIKey is KAJQERVUOMNJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4/c1-19-7-4-5(9(18)20-2)3-6(8(7)17)15-11(14)16-10(12)13/h3-4,17H,1-2H3,(H6,12,13,14,15,16).
What are the key properties of methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate?
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate has a molecular weight of 281.27 g/mol, XLogP of -0.59, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 168604107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).