6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one

C14H14ClNO3 — CID 135535958

IUPAC6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one
SMILESCC(C)(C)/C(O)=C/c1nc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C14H14ClNO3/c1-14(2,3)12(17)7-10-13(18)19-11-5-4-8(15)6-9(11)16-10/h4-7,17H,1-3H3/b12-7-
InChIKeyXJFAWAMVGDBFRS-GHXNOFRVSA-N
MW279.72 g/mol
LogP3.79
Rot. Bonds1

About 6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one

6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one (PubChem CID 135535958) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one
PubChem CID135535958
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one
SMILESCC(C)(C)/C(O)=C/c1nc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C14H14ClNO3/c1-14(2,3)12(17)7-10-13(18)19-11-5-4-8(15)6-9(11)16-10/h4-7,17H,1-3H3/b12-7-
InChIKeyXJFAWAMVGDBFRS-GHXNOFRVSA-N
XLogP3.79
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 53.79
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-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one?
The IUPAC name of 6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one (CID 135535958) is 6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one is CC(C)(C)/C(O)=C/c1nc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one?
The InChIKey is XJFAWAMVGDBFRS-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-14(2,3)12(17)7-10-13(18)19-11-5-4-8(15)6-9(11)16-10/h4-7,17H,1-3H3/b12-7-.
What are the key properties of 6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one?
6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one has a molecular weight of 279.72 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135535958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).