(E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid

C15H14N2O5 — CID 82155613

IUPAC(E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc2c1OC(C)C(=O)N2CC#N
InChIInChI=1S/C15H14N2O5/c1-9-15(20)17(6-5-16)11-7-10(3-4-13(18)19)8-12(21-2)14(11)22-9/h3-4,7-9H,6H2,1-2H3,(H,18,19)/b4-3+
InChIKeyUKSJYFQWQBCEKT-ONEGZZNKSA-N
MW302.29 g/mol
LogP1.43
Rot. Bonds4

About (E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid

(E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid (PubChem CID 82155613) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid
PubChem CID82155613
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name(E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc2c1OC(C)C(=O)N2CC#N
InChIInChI=1S/C15H14N2O5/c1-9-15(20)17(6-5-16)11-7-10(3-4-13(18)19)8-12(21-2)14(11)22-9/h3-4,7-9H,6H2,1-2H3,(H,18,19)/b4-3+
InChIKeyUKSJYFQWQBCEKT-ONEGZZNKSA-N
XLogP1.43
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155527
2-(6-acetyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 82019497
(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516857
4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
CID 82155629
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 162953889
6-(hydroxymethyl)-8-methoxy-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82155635
2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 115130880
4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
CID 54725791
(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
(E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 163099620
8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155594

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid (CID 82155613) is (E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc2c1OC(C)C(=O)N2CC#N.
What is the InChIKey of (E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid?
The InChIKey is UKSJYFQWQBCEKT-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-9-15(20)17(6-5-16)11-7-10(3-4-13(18)19)8-12(21-2)14(11)22-9/h3-4,7-9H,6H2,1-2H3,(H,18,19)/b4-3+.
What are the key properties of (E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid?
(E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid has a molecular weight of 302.29 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethyl)-8-methoxy-2-methyl-3-oxo-1,4-benzoxazin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 82155613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).