[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate

C10H13N3O3 — CID 127243813

IUPAC[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(/C)N)cc1N
InChIInChI=1S/C10H13N3O3/c1-6(11)13-16-10(14)7-3-4-9(15-2)8(12)5-7/h3-5H,12H2,1-2H3,(H2,11,13)
InChIKeyQYNSIIFTAZBARO-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.73
Rot. Bonds3

About [(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate

[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate (PubChem CID 127243813) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is [(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate.

Molecular Properties

Compound Name[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate
PubChem CID127243813
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(/C)N)cc1N
InChIInChI=1S/C10H13N3O3/c1-6(11)13-16-10(14)7-3-4-9(15-2)8(12)5-7/h3-5H,12H2,1-2H3,(H2,11,13)
InChIKeyQYNSIIFTAZBARO-UHFFFAOYSA-N
XLogP0.73
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-methoxybenzenecarbothioamide
CID 91875277
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
(3-amino-4-methoxyphenyl)-(4-tert-butylphenyl)methanone
CID 39383239
3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline
CID 158690022
3-fluoropropyl 3-amino-4-methoxybenzoate
CID 81113544
(2-methyltetrazol-5-yl)methyl 3-amino-4-methoxybenzoate
CID 107052112
2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate
CID 61308324
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79619680
hexyl 3-amino-4-methoxybenzoate
CID 61310261
2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567
[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 6106202

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate?
The IUPAC name of [(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate (CID 127243813) is [(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate.
What is the SMILES notation for [(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate?
The canonical SMILES for [(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate is COc1ccc(C(=O)O/N=C(/C)N)cc1N.
What is the InChIKey of [(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate?
The InChIKey is QYNSIIFTAZBARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-6(11)13-16-10(14)7-3-4-9(15-2)8(12)5-7/h3-5H,12H2,1-2H3,(H2,11,13).
What are the key properties of [(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate?
[(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate has a molecular weight of 223.23 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-aminoethylideneamino] 3-amino-4-methoxybenzoate is sourced from PubChem (CID 127243813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).