6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one

C11H8ClNO3 — CID 137127878

IUPAC6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one
SMILESC/C(O)=C\c1nc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C11H8ClNO3/c1-6(14)4-9-11(15)16-10-3-2-7(12)5-8(10)13-9/h2-5,14H,1H3/b6-4+
InChIKeyLSIALUGZEVALMN-GQCTYLIASA-N
MW237.64 g/mol
LogP2.76
Rot. Bonds1

About 6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one

6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one (PubChem CID 137127878) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is 6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one
PubChem CID137127878
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Name6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one
SMILESC/C(O)=C\c1nc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C11H8ClNO3/c1-6(14)4-9-11(15)16-10-3-2-7(12)5-8(10)13-9/h2-5,14H,1H3/b6-4+
InChIKeyLSIALUGZEVALMN-GQCTYLIASA-N
XLogP2.76
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_C(1)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one?
The IUPAC name of 6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one (CID 137127878) is 6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one is C/C(O)=C\c1nc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one?
The InChIKey is LSIALUGZEVALMN-GQCTYLIASA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-6(14)4-9-11(15)16-10-3-2-7(12)5-8(10)13-9/h2-5,14H,1H3/b6-4+.
What are the key properties of 6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one?
6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one has a molecular weight of 237.64 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 137127878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).