methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate

C13H14ClNO4 — CID 43378369

IUPACmethyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO4/c1-18-13(17)3-2-6-15-10-7-9(14)4-5-11(10)19-8-12(15)16/h4-5,7H,2-3,6,8H2,1H3
InChIKeyPKBNNBJPZIILNT-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.02
Rot. Bonds4

About methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate

methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate (PubChem CID 43378369) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
PubChem CID43378369
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Namemethyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
SMILESCOC(=O)CCCN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO4/c1-18-13(17)3-2-6-15-10-7-9(14)4-5-11(10)19-8-12(15)16/h4-5,7H,2-3,6,8H2,1H3
InChIKeyPKBNNBJPZIILNT-UHFFFAOYSA-N
XLogP2.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645
6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61388107
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
(6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate
CID 46183858
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate
CID 55138801
3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 39165143
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 42936563

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The IUPAC name of methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate (CID 43378369) is methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate.
What is the SMILES notation for methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The canonical SMILES for methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate is COC(=O)CCCN1C(=O)COc2ccc(Cl)cc21.
What is the InChIKey of methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The InChIKey is PKBNNBJPZIILNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-18-13(17)3-2-6-15-10-7-9(14)4-5-11(10)19-8-12(15)16/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate?
methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate has a molecular weight of 283.71 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate is sourced from PubChem (CID 43378369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).