6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one

C12H14ClNO3 — CID 3044533

IUPAC6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Cl)cc2N(CCCO)C1=O
InChIInChI=1S/C12H14ClNO3/c1-8-12(16)14(5-2-6-15)10-7-9(13)3-4-11(10)17-8/h3-4,7-8,15H,2,5-6H2,1H3
InChIKeyJXUNKXKFQYWLKK-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.84
Rot. Bonds3

About 6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one

6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 3044533) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID3044533
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Cl)cc2N(CCCO)C1=O
InChIInChI=1S/C12H14ClNO3/c1-8-12(16)14(5-2-6-15)10-7-9(13)3-4-11(10)17-8/h3-4,7-8,15H,2,5-6H2,1H3
InChIKeyJXUNKXKFQYWLKK-UHFFFAOYSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one (CID 3044533) is 6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(Cl)cc2N(CCCO)C1=O.
What is the InChIKey of 6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is JXUNKXKFQYWLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8-12(16)14(5-2-6-15)10-7-9(13)3-4-11(10)17-8/h3-4,7-8,15H,2,5-6H2,1H3.
What are the key properties of 6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one?
6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 255.70 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3044533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).