methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate

C16H16N2O4 — CID 11109368

IUPACmethyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
SMILESCOC(=O)c1cc(N)ccc1-c1ccc(N)cc1C(=O)OC
InChIInChI=1S/C16H16N2O4/c1-21-15(19)13-7-9(17)3-5-11(13)12-6-4-10(18)8-14(12)16(20)22-2/h3-8H,17-18H2,1-2H3
InChIKeyBFLXALDUYUICLW-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.09
Rot. Bonds3

About methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate

methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate (PubChem CID 11109368) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
PubChem CID11109368
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
SMILESCOC(=O)c1cc(N)ccc1-c1ccc(N)cc1C(=O)OC
InChIInChI=1S/C16H16N2O4/c1-21-15(19)13-7-9(17)3-5-11(13)12-6-4-10(18)8-14(12)16(20)22-2/h3-8H,17-18H2,1-2H3
InChIKeyBFLXALDUYUICLW-UHFFFAOYSA-N
XLogP2.09
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-2-(2-ethoxyphenyl)benzoate
CID 168665379
methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 168665377
methyl 5-amino-2-(4-ethoxyphenyl)benzoate
CID 168665644
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
methyl 4-amino-2-sulfanylbenzoate
CID 91874278
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 4-amino-2-(2-methoxy-2-oxoethyl)benzoate
CID 12616213
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 5-amino-2-[6-(1,1-difluoroethyl)-3-pyridinyl]benzoate
CID 138678384

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate?
The IUPAC name of methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate (CID 11109368) is methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate?
The canonical SMILES for methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate is COC(=O)c1cc(N)ccc1-c1ccc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate?
The InChIKey is BFLXALDUYUICLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-21-15(19)13-7-9(17)3-5-11(13)12-6-4-10(18)8-14(12)16(20)22-2/h3-8H,17-18H2,1-2H3.
What are the key properties of methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate?
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate has a molecular weight of 300.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate is sourced from PubChem (CID 11109368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).