6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one

C14H14ClNO3 — CID 1382178

IUPAC6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one
SMILESCC(C)CC(O)=Cc1nc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C14H14ClNO3/c1-8(2)5-10(17)7-12-14(18)19-13-4-3-9(15)6-11(13)16-12/h3-4,6-8,17H,5H2,1-2H3
InChIKeyCVURNAIOJZITBC-UHFFFAOYSA-N
MW279.72 g/mol
LogP3.79
Rot. Bonds3

About 6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one

6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one (PubChem CID 1382178) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one
PubChem CID1382178
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one
SMILESCC(C)CC(O)=Cc1nc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C14H14ClNO3/c1-8(2)5-10(17)7-12-14(18)19-13-4-3-9(15)6-11(13)16-12/h3-4,6-8,17H,5H2,1-2H3
InChIKeyCVURNAIOJZITBC-UHFFFAOYSA-N
XLogP3.79
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one?
The IUPAC name of 6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one (CID 1382178) is 6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one?
The canonical SMILES for 6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one is CC(C)CC(O)=Cc1nc2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one?
The InChIKey is CVURNAIOJZITBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-8(2)5-10(17)7-12-14(18)19-13-4-3-9(15)6-11(13)16-12/h3-4,6-8,17H,5H2,1-2H3.
What are the key properties of 6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one?
6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one has a molecular weight of 279.72 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one is sourced from PubChem (CID 1382178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).