methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate

C11H14FN5O2 — CID 168605132

IUPACmethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(F)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C11H14FN5O2/c1-5-3-6(9(18)19-2)8(4-7(5)12)16-11(15)17-10(13)14/h3-4H,1-2H3,(H6,13,14,15,16,17)
InChIKeyMCXAFHMXKYDHRZ-UHFFFAOYSA-N
MW267.26 g/mol
LogP0.14
Rot. Bonds2

About methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate

methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate (PubChem CID 168605132) has the molecular formula C11H14FN5O2 and a molecular weight of 267.26 g/mol. Its IUPAC name is methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate
PubChem CID168605132
Molecular FormulaC11H14FN5O2
Molecular Weight267.26 g/mol
Exact Mass267.11
IUPAC Namemethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(F)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C11H14FN5O2/c1-5-3-6(9(18)19-2)8(4-7(5)12)16-11(15)17-10(13)14/h3-4H,1-2H3,(H6,13,14,15,16,17)
InChIKeyMCXAFHMXKYDHRZ-UHFFFAOYSA-N
XLogP0.14
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.14
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 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923
methyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate
CID 168605167
methyl 4-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-fluorobenzoate
CID 168604281
1-(diaminomethylidene)-2-(2,4,5-trifluorophenyl)guanidine
CID 168600515
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4,5-dimethoxybenzoate
CID 168603554
methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate
CID 171020390
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
CID 168604107
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate
CID 168605577
methyl 2-fluoro-4-formyl-5-methylbenzoate
CID 90317126
methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
CID 104668063
1-(diaminomethylidene)-2-[5-(dimethoxymethyl)-2-fluorophenyl]guanidine
CID 168605851
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate?
The IUPAC name of methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate (CID 168605132) is methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate.
What is the SMILES notation for methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate?
The canonical SMILES for methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate is COC(=O)c1cc(C)c(F)cc1/N=C(\N)N=C(N)N.
What is the InChIKey of methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate?
The InChIKey is MCXAFHMXKYDHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O2/c1-5-3-6(9(18)19-2)8(4-7(5)12)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]-4-fluoro-5-methylbenzoate?
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate has a molecular weight of 267.26 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate is sourced from PubChem (CID 168605132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).