methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate

C16H15N3O3 — CID 82368287

IUPACmethyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate
SMILESCOC(=O)c1cccc(NC2=Nc3cc(N)ccc3OC2)c1
InChIInChI=1S/C16H15N3O3/c1-21-16(20)10-3-2-4-12(7-10)18-15-9-22-14-6-5-11(17)8-13(14)19-15/h2-8H,9,17H2,1H3,(H,18,19)
InChIKeyZVWNWBYSFKVUSQ-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.59
Rot. Bonds2

About methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate

methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate (PubChem CID 82368287) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate
PubChem CID82368287
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Namemethyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate
SMILESCOC(=O)c1cccc(NC2=Nc3cc(N)ccc3OC2)c1
InChIInChI=1S/C16H15N3O3/c1-21-16(20)10-3-2-4-12(7-10)18-15-9-22-14-6-5-11(17)8-13(14)19-15/h2-8H,9,17H2,1H3,(H,18,19)
InChIKeyZVWNWBYSFKVUSQ-UHFFFAOYSA-N
XLogP2.59
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoic acid
CID 82368259
ethane;formamide;methyl 3-(pyridin-4-ylamino)benzoate
CID 143301248
methyl 3-hydrazinylbenzoate;hydrochloride
CID 23285088
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 3-[3-(aminomethyl)anilino]benzoate
CID 117027328
methyl 3-(carbamoylamino)benzoate
CID 2822841
methyl 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
CID 110693467
methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate
CID 82133986
methyl 3-[(4-amino-2-chlorobenzoyl)amino]benzoate
CID 28748885
methyl 3-[[5-(dipropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240973
methyl 3-aminobenzoate;1,2-xylene
CID 174602460
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)amino]benzoate
CID 110763913

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate?
The IUPAC name of methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate (CID 82368287) is methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate is COC(=O)c1cccc(NC2=Nc3cc(N)ccc3OC2)c1.
What is the InChIKey of methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate?
The InChIKey is ZVWNWBYSFKVUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-21-16(20)10-3-2-4-12(7-10)18-15-9-22-14-6-5-11(17)8-13(14)19-15/h2-8H,9,17H2,1H3,(H,18,19).
What are the key properties of methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate?
methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate has a molecular weight of 297.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-2H-1,4-benzoxazin-3-yl)amino]benzoate is sourced from PubChem (CID 82368287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).