methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate

C12H14N4O4 — CID 155730948

IUPACmethyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate
SMILESCOC(=O)c1cc(N)c2nonc2c1N1CCOCC1
InChIInChI=1S/C12H14N4O4/c1-18-12(17)7-6-8(13)9-10(15-20-14-9)11(7)16-2-4-19-5-3-16/h6H,2-5,13H2,1H3
InChIKeyVHCIQQDMBNNXBN-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.43
Rot. Bonds2

About methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate

methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate (PubChem CID 155730948) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate
PubChem CID155730948
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Namemethyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate
SMILESCOC(=O)c1cc(N)c2nonc2c1N1CCOCC1
InChIInChI=1S/C12H14N4O4/c1-18-12(17)7-6-8(13)9-10(15-20-14-9)11(7)16-2-4-19-5-3-16/h6H,2-5,13H2,1H3
InChIKeyVHCIQQDMBNNXBN-UHFFFAOYSA-N
XLogP0.43
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate
CID 155341907
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
methyl 2-methyl-4-morpholin-4-ylbenzoate
CID 90024135
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-morpholin-4-yl-5-sulfanylbenzoate
CID 71105835
3,5-diamino-4-morpholin-4-ylbenzoic acid
CID 121474247
ethyl 5-amino-4-(ethylamino)-2-morpholin-4-ylbenzoate
CID 67978022
methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate
CID 102930731
3-amino-5-methoxy-4-morpholin-4-ylbenzamide
CID 166624983
methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840954
methyl 5-isocyano-2-morpholin-4-ylbenzoate
CID 140820727
methyl 6-morpholin-4-ylquinoline-4-carboxylate
CID 102941785

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate?
The IUPAC name of methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate (CID 155730948) is methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate.
What is the SMILES notation for methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate?
The canonical SMILES for methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate is COC(=O)c1cc(N)c2nonc2c1N1CCOCC1.
What is the InChIKey of methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate?
The InChIKey is VHCIQQDMBNNXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-18-12(17)7-6-8(13)9-10(15-20-14-9)11(7)16-2-4-19-5-3-16/h6H,2-5,13H2,1H3.
What are the key properties of methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate?
methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate has a molecular weight of 278.27 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-4-morpholin-4-yl-2,1,3-benzoxadiazole-5-carboxylate is sourced from PubChem (CID 155730948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).