(E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid

C13H8N2O4 — CID 68633483

IUPAC(E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid
SMILESCc1cc(C#N)cc2c(=O)oc(/C=C/C(=O)O)nc12
InChIInChI=1S/C13H8N2O4/c1-7-4-8(6-14)5-9-12(7)15-10(19-13(9)18)2-3-11(16)17/h2-5H,1H3,(H,16,17)/b3-2+
InChIKeyFNNBKOPRKGUHJT-NSCUHMNNSA-N
MW256.22 g/mol
LogP1.47
Rot. Bonds2

About (E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid

(E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid (PubChem CID 68633483) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is (E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid
PubChem CID68633483
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Name(E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid
SMILESCc1cc(C#N)cc2c(=O)oc(/C=C/C(=O)O)nc12
InChIInChI=1S/C13H8N2O4/c1-7-4-8(6-14)5-9-12(7)15-10(19-13(9)18)2-3-11(16)17/h2-5H,1H3,(H,16,17)/b3-2+
InChIKeyFNNBKOPRKGUHJT-NSCUHMNNSA-N
XLogP1.47
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid (CID 68633483) is (E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid is Cc1cc(C#N)cc2c(=O)oc(/C=C/C(=O)O)nc12.
What is the InChIKey of (E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid?
The InChIKey is FNNBKOPRKGUHJT-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H8N2O4/c1-7-4-8(6-14)5-9-12(7)15-10(19-13(9)18)2-3-11(16)17/h2-5H,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid?
(E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-cyano-8-methyl-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 68633483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).