methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate

C17H15ClN2O4 — CID 22521478

IUPACmethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C17H15ClN2O4/c1-23-16(21)12-4-2-3-5-13(12)19-17(22)20-8-9-24-15-7-6-11(18)10-14(15)20/h2-7,10H,8-9H2,1H3,(H,19,22)
InChIKeyZZIHAPGMTHASQX-UHFFFAOYSA-N
MW346.77 g/mol
LogP3.56
Rot. Bonds2

About methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate

methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate (PubChem CID 22521478) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate
PubChem CID22521478
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Namemethyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C17H15ClN2O4/c1-23-16(21)12-4-2-3-5-13(12)19-17(22)20-8-9-24-15-7-6-11(18)10-14(15)20/h2-7,10H,8-9H2,1H3,(H,19,22)
InChIKeyZZIHAPGMTHASQX-UHFFFAOYSA-N
XLogP3.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate (CID 22521478) is methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCOc2ccc(Cl)cc21.
What is the InChIKey of methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate?
The InChIKey is ZZIHAPGMTHASQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-23-16(21)12-4-2-3-5-13(12)19-17(22)20-8-9-24-15-7-6-11(18)10-14(15)20/h2-7,10H,8-9H2,1H3,(H,19,22).
What are the key properties of methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate?
methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate has a molecular weight of 346.77 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 22521478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).