5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one

C9H9ClN2O2 — CID 83885886

IUPAC5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one
SMILESCNCc1cc(Cl)cc2[nH]c(=O)oc12
InChIInChI=1S/C9H9ClN2O2/c1-11-4-5-2-6(10)3-7-8(5)14-9(13)12-7/h2-3,11H,4H2,1H3,(H,12,13)
InChIKeyKDNUFNRBMDJRLI-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.49
Rot. Bonds2

About 5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one

5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one (PubChem CID 83885886) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one
PubChem CID83885886
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one
SMILESCNCc1cc(Cl)cc2[nH]c(=O)oc12
InChIInChI=1S/C9H9ClN2O2/c1-11-4-5-2-6(10)3-7-8(5)14-9(13)12-7/h2-3,11H,4H2,1H3,(H,12,13)
InChIKeyKDNUFNRBMDJRLI-UHFFFAOYSA-N
XLogP1.49
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-methyl-6-(methylaminomethyl)phenol
CID 115978288
CID 58655904
CID 58655904
6-(methylaminomethyl)-1H-[1,3]oxazolo[5,4-b]pyridin-2-one
CID 84656793
5-chloro-6-[(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 169443599
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one
CID 83901397
N-methyl-1-[2-methyl-5-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl]methanamine
CID 116828270
6-chloro-1H-[1,3]oxazolo[5,4-b]pyridin-2-one
CID 82338154
5-hydroxy-7-methyl-3H-1,3-benzoxazol-2-one
CID 84652015
5-[(2-bromo-5-chlorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
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1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
1-[5-chloro-2-(2,3,5,6-tetramethylphenyl)phenyl]-N-methylmethanamine
CID 66157503

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one (CID 83885886) is 5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one is CNCc1cc(Cl)cc2[nH]c(=O)oc12.
What is the InChIKey of 5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is KDNUFNRBMDJRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c1-11-4-5-2-6(10)3-7-8(5)14-9(13)12-7/h2-3,11H,4H2,1H3,(H,12,13).
What are the key properties of 5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one?
5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 212.64 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(methylaminomethyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 83885886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).