ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate

C13H10ClNO4 — CID 66736934

IUPACethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc2ccc(Cl)cc2c(=O)o1
InChIInChI=1S/C13H10ClNO4/c1-2-18-12(16)6-5-11-15-10-4-3-8(14)7-9(10)13(17)19-11/h3-7H,2H2,1H3/b6-5+
InChIKeyRQAGTSDDAISGRU-AATRIKPKSA-N
MW279.68 g/mol
LogP2.42
Rot. Bonds3

About ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate

ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate (PubChem CID 66736934) has the molecular formula C13H10ClNO4 and a molecular weight of 279.68 g/mol. Its IUPAC name is ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
PubChem CID66736934
Molecular FormulaC13H10ClNO4
Molecular Weight279.68 g/mol
Exact Mass279.03
IUPAC Nameethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc2ccc(Cl)cc2c(=O)o1
InChIInChI=1S/C13H10ClNO4/c1-2-18-12(16)6-5-11-15-10-4-3-8(14)7-9(10)13(17)19-11/h3-7H,2H2,1H3/b6-5+
InChIKeyRQAGTSDDAISGRU-AATRIKPKSA-N
XLogP2.42
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate (CID 66736934) is ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1nc2ccc(Cl)cc2c(=O)o1.
What is the InChIKey of ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate?
The InChIKey is RQAGTSDDAISGRU-AATRIKPKSA-N. The full InChI is InChI=1S/C13H10ClNO4/c1-2-18-12(16)6-5-11-15-10-4-3-8(14)7-9(10)13(17)19-11/h3-7H,2H2,1H3/b6-5+.
What are the key properties of ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate?
ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate has a molecular weight of 279.68 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(6-chloro-4-oxo-3,1-benzoxazin-2-yl)prop-2-enoate is sourced from PubChem (CID 66736934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).