methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate

C16H16N2O4 — CID 167435975

IUPACmethyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
SMILESCOC(=O)c1cccc(-c2cccc(C(=O)OC)c2N)c1N
InChIInChI=1S/C16H16N2O4/c1-21-15(19)11-7-3-5-9(13(11)17)10-6-4-8-12(14(10)18)16(20)22-2/h3-8H,17-18H2,1-2H3
InChIKeyAUNATLUIOCPCEM-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.09
Rot. Bonds3

About methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate

methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate (PubChem CID 167435975) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
PubChem CID167435975
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
SMILESCOC(=O)c1cccc(-c2cccc(C(=O)OC)c2N)c1N
InChIInChI=1S/C16H16N2O4/c1-21-15(19)11-7-3-5-9(13(11)17)10-6-4-8-12(14(10)18)16(20)22-2/h3-8H,17-18H2,1-2H3
InChIKeyAUNATLUIOCPCEM-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 2-amino-3-(4-methoxyphenyl)benzoate
CID 171919931
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-amino-3-(3-methylphenyl)benzoate
CID 171919919
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-amino-3-prop-1-en-2-yloxybenzoate
CID 147554214
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-amino-3-(2-bromopropanoyl)benzoate
CID 134648420
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-amino-3-[(2-phenylbenzoyl)amino]benzoate
CID 141290737
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
ethane;methyl 2-methoxybenzoate
CID 178037044

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate?
The IUPAC name of methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate (CID 167435975) is methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate?
The canonical SMILES for methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate is COC(=O)c1cccc(-c2cccc(C(=O)OC)c2N)c1N.
What is the InChIKey of methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate?
The InChIKey is AUNATLUIOCPCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-21-15(19)11-7-3-5-9(13(11)17)10-6-4-8-12(14(10)18)16(20)22-2/h3-8H,17-18H2,1-2H3.
What are the key properties of methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate?
methyl 2-amino-3-(2-amino-3-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 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate is sourced from PubChem (CID 167435975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).