7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one

C14H19NO4 — CID 82338612

IUPAC7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCOCN1C(=O)C(C(C)C)Oc2cc(CO)ccc21
InChIInChI=1S/C14H19NO4/c1-9(2)13-14(17)15(8-18-3)11-5-4-10(7-16)6-12(11)19-13/h4-6,9,13,16H,7-8H2,1-3H3
InChIKeyUFHJWTHEDUGHTQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.53
Rot. Bonds4

About 7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one

7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 82338612) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID82338612
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one
SMILESCOCN1C(=O)C(C(C)C)Oc2cc(CO)ccc21
InChIInChI=1S/C14H19NO4/c1-9(2)13-14(17)15(8-18-3)11-5-4-10(7-16)6-12(11)19-13/h4-6,9,13,16H,7-8H2,1-3H3
InChIKeyUFHJWTHEDUGHTQ-UHFFFAOYSA-N
XLogP1.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338610
2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338623
3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 143516014
7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one
CID 52983650
methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
CID 82338449
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338568
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid
CID 82142593
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
N-(2-methoxyethyl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 3224997
2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82338580
4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338571

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one (CID 82338612) is 7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one is COCN1C(=O)C(C(C)C)Oc2cc(CO)ccc21.
What is the InChIKey of 7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is UFHJWTHEDUGHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)13-14(17)15(8-18-3)11-5-4-10(7-16)6-12(11)19-13/h4-6,9,13,16H,7-8H2,1-3H3.
What are the key properties of 7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one?
7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 265.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).