6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one

C11H13ClN2O2 — CID 61388107

IUPAC6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCNCCN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C11H13ClN2O2/c1-13-4-5-14-9-6-8(12)2-3-10(9)16-7-11(14)15/h2-3,6,13H,4-5,7H2,1H3
InChIKeyXQEJZSZNYOTHLD-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.28
Rot. Bonds3

About 6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one

6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one (PubChem CID 61388107) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
PubChem CID61388107
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCNCCN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C11H13ClN2O2/c1-13-4-5-14-9-6-8(12)2-3-10(9)16-7-11(14)15/h2-3,6,13H,4-5,7H2,1H3
InChIKeyXQEJZSZNYOTHLD-UHFFFAOYSA-N
XLogP1.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 43378369
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
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-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197922
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 172895328
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 23409557
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one
CID 62138640

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one (CID 61388107) is 6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one is CNCCN1C(=O)COc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is XQEJZSZNYOTHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-13-4-5-14-9-6-8(12)2-3-10(9)16-7-11(14)15/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of 6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one?
6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 240.69 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 61388107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).