methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate

C10H13N5O2 — CID 168600995

IUPACmethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C10H13N5O2/c1-17-8(16)6-2-4-7(5-3-6)14-10(13)15-9(11)12/h2-5H,1H3,(H6,11,12,13,14,15)
InChIKeyYUGFSBMOWVLKGS-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.31
Rot. Bonds2

About methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate

methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate (PubChem CID 168600995) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
PubChem CID168600995
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Namemethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(\N)N=C(N)N)cc1
InChIInChI=1S/C10H13N5O2/c1-17-8(16)6-2-4-7(5-3-6)14-10(13)15-9(11)12/h2-5H,1H3,(H6,11,12,13,14,15)
InChIKeyYUGFSBMOWVLKGS-UHFFFAOYSA-N
XLogP-0.31
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.31
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'}

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Related Compounds

methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 168601878
methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate
CID 168605433
methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate
CID 142011406
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(dichloromethylideneamino)benzoate
CID 86178870
methyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate
CID 168605167
dimethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 168605054
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
CID 168604107
4-[[amino-(diaminomethylideneamino)methylidene]amino]-N-(2-hydroxyethyl)benzamide
CID 168601688
1-(diaminomethylidene)-2-(4-trimethoxysilylphenyl)guanidine
CID 168604796
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
CID 168603554
methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate
CID 145494403

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate?
The IUPAC name of methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate (CID 168600995) is methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate is COC(=O)c1ccc(/N=C(\N)N=C(N)N)cc1.
What is the InChIKey of methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate?
The InChIKey is YUGFSBMOWVLKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-17-8(16)6-2-4-7(5-3-6)14-10(13)15-9(11)12/h2-5H,1H3,(H6,11,12,13,14,15).
What are the key properties of methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate?
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate has a molecular weight of 235.25 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate is sourced from PubChem (CID 168600995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).