6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one

C16H19NO4 — CID 82155753

IUPAC6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(C(C)C)Oc2c(OC)cc(CO)cc21
InChIInChI=1S/C16H19NO4/c1-5-6-17-12-7-11(9-18)8-13(20-4)15(12)21-14(10(2)3)16(17)19/h1,7-8,10,14,18H,6,9H2,2-4H3
InChIKeyJIFAKVNAZBAJTN-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.57
Rot. Bonds4

About 6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one

6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 82155753) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID82155753
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)C(C(C)C)Oc2c(OC)cc(CO)cc21
InChIInChI=1S/C16H19NO4/c1-5-6-17-12-7-11(9-18)8-13(20-4)15(12)21-14(10(2)3)16(17)19/h1,7-8,10,14,18H,6,9H2,2-4H3
InChIKeyJIFAKVNAZBAJTN-UHFFFAOYSA-N
XLogP1.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82156042
2-ethyl-6-(hydroxymethyl)-8-methoxy-4-propyl-1,4-benzoxazin-3-one
CID 82155714
4-butyl-6-(hydroxymethyl)-8-methoxy-2-methyl-1,4-benzoxazin-3-one
CID 82155629
6-(hydroxymethyl)-8-methoxy-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82155635
6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one
CID 82155631
4-ethyl-6-(hydroxymethyl)-2-methyl-8-propoxy-1,4-benzoxazin-3-one
CID 82156022
2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82155677
7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338612
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde
CID 82155730
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
CID 94761522
4-ethyl-6-(hydroxymethyl)-2-methyl-8-phenylmethoxy-1,4-benzoxazin-3-one
CID 82156068

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 82155753) is 6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)C(C(C)C)Oc2c(OC)cc(CO)cc21.
What is the InChIKey of 6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is JIFAKVNAZBAJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-5-6-17-12-7-11(9-18)8-13(20-4)15(12)21-14(10(2)3)16(17)19/h1,7-8,10,14,18H,6,9H2,2-4H3.
What are the key properties of 6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 289.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82155753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).