methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride

C10H14ClN3O3 — CID 117064548

IUPACmethyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride
SMILESCOC(=O)c1ccc(N=C(N)N)cc1OC.Cl
InChIInChI=1S/C10H13N3O3.ClH/c1-15-8-5-6(13-10(11)12)3-4-7(8)9(14)16-2;/h3-5H,1-2H3,(H4,11,12,13);1H
InChIKeyCPXOBCDOVSGADW-UHFFFAOYSA-N
MW259.69 g/mol
LogP0.81
Rot. Bonds3

About methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride

methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride (PubChem CID 117064548) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride
PubChem CID117064548
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Namemethyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride
SMILESCOC(=O)c1ccc(N=C(N)N)cc1OC.Cl
InChIInChI=1S/C10H13N3O3.ClH/c1-15-8-5-6(13-10(11)12)3-4-7(8)9(14)16-2;/h3-5H,1-2H3,(H4,11,12,13);1H
InChIKeyCPXOBCDOVSGADW-UHFFFAOYSA-N
XLogP0.81
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.81
H-Bond Donors ≤ 52
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

methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
2-(4-methoxy-3-methylphenyl)guanidine
CID 62380394
CID 171840730
CID 171840730
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate
CID 170359273
2-(3,4,5-trimethoxyphenyl)guanidine
CID 10198427
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090
ethyl 4-isothiocyanato-2-methoxybenzoate
CID 139225249
methyl 4-(4-amino-4-oxobut-1-enyl)-2-methoxybenzoate
CID 170798773
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176

Frequently Asked Questions

What is the IUPAC name of methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride?
The IUPAC name of methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride (CID 117064548) is methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride.
What is the SMILES notation for methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride?
The canonical SMILES for methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride is COC(=O)c1ccc(N=C(N)N)cc1OC.Cl.
What is the InChIKey of methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride?
The InChIKey is CPXOBCDOVSGADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3.ClH/c1-15-8-5-6(13-10(11)12)3-4-7(8)9(14)16-2;/h3-5H,1-2H3,(H4,11,12,13);1H.
What are the key properties of methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride?
methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride has a molecular weight of 259.69 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(diaminomethylideneamino)-2-methoxybenzoate;hydrochloride is sourced from PubChem (CID 117064548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).