3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one

C8H10N2O2 — CID 579765

IUPAC3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESNCc1noc2c1C(=O)CCC2
InChIInChI=1S/C8H10N2O2/c9-4-5-8-6(11)2-1-3-7(8)12-10-5/h1-4,9H2
InChIKeyXIPKEGGHPDPAMS-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.65
Rot. Bonds1

About 3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 579765) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID579765
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESNCc1noc2c1C(=O)CCC2
InChIInChI=1S/C8H10N2O2/c9-4-5-8-6(11)2-1-3-7(8)12-10-5/h1-4,9H2
InChIKeyXIPKEGGHPDPAMS-UHFFFAOYSA-N
XLogP0.65
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-6,7-dihydro-1,2-benzisoxazol-4(5H)-one
CID 365021
4,5,6,7-Tetrahydro-1,2-benzoxazol-3-ylmethanamine
CID 23006263
3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime
CID 5407249
N-Methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-YL)methanamine hydrochloride
CID 45382085
6,6-Dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 749816
3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one
CID 939993
4,5,6,7-Tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 45382094
N-Methyl-1-(4,5,6,7-tetrahydrobenzo[d]isoxazol-3-yl)methanamine
CID 23006278
(5,5-Dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine
CID 80461767
(5,5-Difluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine hydrochloride
CID 145867140
4,5,6,7-Tetrahydro-indoxazen-4-one, 3-undecyl-6-[fluoro-dimethylsilyl]-
CID 611728
3-Undecyl-6,7-dihydro-1,2-benzisoxazol-4(5H)-one
CID 365019

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 579765) is 3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one is NCc1noc2c1C(=O)CCC2.
What is the InChIKey of 3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is XIPKEGGHPDPAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c9-4-5-8-6(11)2-1-3-7(8)12-10-5/h1-4,9H2.
What are the key properties of 3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 166.18 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 579765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).