(E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate

C11H7N2O4- — CID 7015274

IUPAC(E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)Nc1ccc2ncoc2c1
InChIInChI=1S/C11H8N2O4/c14-10(3-4-11(15)16)13-7-1-2-8-9(5-7)17-6-12-8/h1-6H,(H,13,14)(H,15,16)/p-1/b4-3+
InChIKeyGJGKHXQRSGZBLY-ONEGZZNKSA-M
MW231.19 g/mol
LogP0.07
Rot. Bonds3

About (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate

(E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate (PubChem CID 7015274) has the molecular formula C11H7N2O4- and a molecular weight of 231.19 g/mol. Its IUPAC name is (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate
PubChem CID7015274
Molecular FormulaC11H7N2O4-
Molecular Weight231.19 g/mol
Exact Mass231.04
IUPAC Name(E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)Nc1ccc2ncoc2c1
InChIInChI=1S/C11H8N2O4/c14-10(3-4-11(15)16)13-7-1-2-8-9(5-7)17-6-12-8/h1-6H,(H,13,14)(H,15,16)/p-1/b4-3+
InChIKeyGJGKHXQRSGZBLY-ONEGZZNKSA-M
XLogP0.07
TPSA95.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzoxazol-6-ylcarbamic acid
CID 115170663
N-(1,3-benzoxazol-6-yl)acetamide
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CID 115171898
4-(3,4-dichloroanilino)-4-oxobut-2-enoate
CID 4065684
N-(1,3-benzoxazol-6-yl)-4-(methylamino)benzamide
CID 115161080
N-(1,3-benzoxazol-6-yl)butanamide
CID 110728829
1-(1,3-benzoxazol-6-yl)-3-propylurea
CID 110748641
N-(1,3-benzoxazol-6-yl)-2-(4-fluorophenyl)acetamide
CID 110728862
N-(1,3-benzoxazol-6-yl)thiophene-2-carboxamide
CID 110728841
3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide
CID 115154852
N-(1,3-benzoxazol-6-yl)pyrazine-2-carboxamide
CID 110744615
3-amino-N-(1,3-benzoxazol-6-yl)-2-methylpropanamide
CID 115153507

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate?
The IUPAC name of (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate (CID 7015274) is (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate is O=C([O-])/C=C/C(=O)Nc1ccc2ncoc2c1.
What is the InChIKey of (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate?
The InChIKey is GJGKHXQRSGZBLY-ONEGZZNKSA-M. The full InChI is InChI=1S/C11H8N2O4/c14-10(3-4-11(15)16)13-7-1-2-8-9(5-7)17-6-12-8/h1-6H,(H,13,14)(H,15,16)/p-1/b4-3+.
What are the key properties of (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate?
(E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate has a molecular weight of 231.19 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 7015274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).