methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate

C11H14BrN5O3 — CID 168605577

IUPACmethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(Br)c1/N=C(/N)N=C(N)N
InChIInChI=1S/C11H14BrN5O3/c1-19-5-3-6(9(18)20-2)8(7(12)4-5)16-11(15)17-10(13)14/h3-4H,1-2H3,(H6,13,14,15,16,17)
InChIKeyUPSXZYBCTHIJMA-UHFFFAOYSA-N
MW344.17 g/mol
LogP0.46
Rot. Bonds3

About methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate

methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate (PubChem CID 168605577) has the molecular formula C11H14BrN5O3 and a molecular weight of 344.17 g/mol. Its IUPAC name is methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate
PubChem CID168605577
Molecular FormulaC11H14BrN5O3
Molecular Weight344.17 g/mol
Exact Mass343.03
IUPAC Namemethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(Br)c1/N=C(/N)N=C(N)N
InChIInChI=1S/C11H14BrN5O3/c1-19-5-3-6(9(18)20-2)8(7(12)4-5)16-11(15)17-10(13)14/h3-4H,1-2H3,(H6,13,14,15,16,17)
InChIKeyUPSXZYBCTHIJMA-UHFFFAOYSA-N
XLogP0.46
TPSA138.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine
CID 168605908
1-(diaminomethylidene)-2-(3,5-dimethoxyphenyl)guanidine
CID 2730282
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate
CID 168603490
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 3-bromo-2-cyano-5-methoxybenzoate
CID 131390372
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate
CID 168605132
4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid
CID 168602736
methyl 2-amino-5-methoxybenzoate
CID 13052275
methyl 3-iodo-2,5-dimethoxybenzoate
CID 134648385
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
3-bromo-N,2,5-trimethoxybenzamide
CID 60713137
methyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate
CID 168605167

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate?
The IUPAC name of methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate (CID 168605577) is methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate?
The canonical SMILES for methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate is COC(=O)c1cc(OC)cc(Br)c1/N=C(/N)N=C(N)N.
What is the InChIKey of methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate?
The InChIKey is UPSXZYBCTHIJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O3/c1-19-5-3-6(9(18)20-2)8(7(12)4-5)16-11(15)17-10(13)14/h3-4H,1-2H3,(H6,13,14,15,16,17).
What are the key properties of methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate?
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate has a molecular weight of 344.17 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate is sourced from PubChem (CID 168605577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).