6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide

C12H11N3O3 — CID 115172522

IUPAC6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide
SMILESN#CC(=O)N1C(=O)COc2ccc(CCN)cc21
InChIInChI=1S/C12H11N3O3/c13-4-3-8-1-2-10-9(5-8)15(11(16)6-14)12(17)7-18-10/h1-2,5H,3-4,7,13H2
InChIKeyGZFZOTXPOAITMH-UHFFFAOYSA-N
MW245.24 g/mol
LogP-0.04
Rot. Bonds2

About 6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide

6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide (PubChem CID 115172522) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide.

Molecular Properties

Compound Name6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide
PubChem CID115172522
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide
SMILESN#CC(=O)N1C(=O)COc2ccc(CCN)cc21
InChIInChI=1S/C12H11N3O3/c13-4-3-8-1-2-10-9(5-8)15(11(16)6-14)12(17)7-18-10/h1-2,5H,3-4,7,13H2
InChIKeyGZFZOTXPOAITMH-UHFFFAOYSA-N
XLogP-0.04
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065
6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117040082
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
6-(2-aminoethyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 115122329
4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115180556
6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one
CID 115152696
4-(2-hydroxyacetyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115140193
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide?
The IUPAC name of 6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide (CID 115172522) is 6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide.
What is the SMILES notation for 6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide?
The canonical SMILES for 6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide is N#CC(=O)N1C(=O)COc2ccc(CCN)cc21.
What is the InChIKey of 6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide?
The InChIKey is GZFZOTXPOAITMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c13-4-3-8-1-2-10-9(5-8)15(11(16)6-14)12(17)7-18-10/h1-2,5H,3-4,7,13H2.
What are the key properties of 6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide?
6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide has a molecular weight of 245.24 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide is sourced from PubChem (CID 115172522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).