(E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid

C12H12N2O4 — CID 116956358

IUPAC(E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H12N2O4/c1-13-8(4-5-11(15)16)7-2-3-9-10(6-7)18-12(17)14-9/h2-6,8,13H,1H3,(H,14,17)(H,15,16)/b5-4+
InChIKeyYEBRYYFRYRSJJI-SNAWJCMRSA-N
MW248.24 g/mol
LogP1.02
Rot. Bonds4

About (E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid

(E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid (PubChem CID 116956358) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid
PubChem CID116956358
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid
SMILESCNC(/C=C/C(=O)O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H12N2O4/c1-13-8(4-5-11(15)16)7-2-3-9-10(6-7)18-12(17)14-9/h2-6,8,13H,1H3,(H,14,17)(H,15,16)/b5-4+
InChIKeyYEBRYYFRYRSJJI-SNAWJCMRSA-N
XLogP1.02
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanoic acid
CID 116959728
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
CID 116830424
(E)-4-(4-fluoro-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956277
6-[(3,5-difluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486093
3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116960715
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871
6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116949062
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187
6-[furan-2-yl(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486043
6-[1-amino-2-methyl-2-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116938938

Frequently Asked Questions

What is the IUPAC name of (E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid (CID 116956358) is (E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid is CNC(/C=C/C(=O)O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of (E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid?
The InChIKey is YEBRYYFRYRSJJI-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-13-8(4-5-11(15)16)7-2-3-9-10(6-7)18-12(17)14-9/h2-6,8,13H,1H3,(H,14,17)(H,15,16)/b5-4+.
What are the key properties of (E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid?
(E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(methylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)but-2-enoic acid is sourced from PubChem (CID 116956358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).