(E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid

C12H8ClNO4 — CID 66737259

IUPAC(E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1nc2ccc(Cl)cc2c(=O)o1)C(=O)O
InChIInChI=1S/C12H8ClNO4/c1-6(11(15)16)4-10-14-9-3-2-7(13)5-8(9)12(17)18-10/h2-5H,1H3,(H,15,16)/b6-4+
InChIKeyRZMJYUGJCFHGGA-GQCTYLIASA-N
MW265.65 g/mol
LogP2.33
Rot. Bonds2

About (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid

(E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid (PubChem CID 66737259) has the molecular formula C12H8ClNO4 and a molecular weight of 265.65 g/mol. Its IUPAC name is (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid
PubChem CID66737259
Molecular FormulaC12H8ClNO4
Molecular Weight265.65 g/mol
Exact Mass265.01
IUPAC Name(E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1nc2ccc(Cl)cc2c(=O)o1)C(=O)O
InChIInChI=1S/C12H8ClNO4/c1-6(11(15)16)4-10-14-9-3-2-7(13)5-8(9)12(17)18-10/h2-5H,1H3,(H,15,16)/b6-4+
InChIKeyRZMJYUGJCFHGGA-GQCTYLIASA-N
XLogP2.33
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.65
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid (CID 66737259) is (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid is C/C(=C\c1nc2ccc(Cl)cc2c(=O)o1)C(=O)O.
What is the InChIKey of (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid?
The InChIKey is RZMJYUGJCFHGGA-GQCTYLIASA-N. The full InChI is InChI=1S/C12H8ClNO4/c1-6(11(15)16)4-10-14-9-3-2-7(13)5-8(9)12(17)18-10/h2-5H,1H3,(H,15,16)/b6-4+.
What are the key properties of (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid?
(E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid has a molecular weight of 265.65 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 66737259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).