6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one

C11H12N2O2 — CID 82506628

IUPAC6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one
SMILESC=CCn1c(=O)oc2cc(CN)ccc21
InChIInChI=1S/C11H12N2O2/c1-2-5-13-9-4-3-8(7-12)6-10(9)15-11(13)14/h2-4,6H,1,5,7,12H2
InChIKeyMXZRKZRBBFEKSW-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.24
Rot. Bonds3

About 6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one

6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one (PubChem CID 82506628) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one
PubChem CID82506628
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one
SMILESC=CCn1c(=O)oc2cc(CN)ccc21
InChIInChI=1S/C11H12N2O2/c1-2-5-13-9-4-3-8(7-12)6-10(9)15-11(13)14/h2-4,6H,1,5,7,12H2
InChIKeyMXZRKZRBBFEKSW-UHFFFAOYSA-N
XLogP1.24
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-methyl-3-prop-2-enyl-1,3-benzoxazol-2-one
CID 73054095
1-(3-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
CID 50820812
1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile
CID 129224738
1-(3-fluoro-4-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
CID 50797234
1-(3,4-dimethoxyphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
CID 50797317
7-amino-3-prop-2-enyl-1,3-benzoxazol-2-one
CID 28802572
1-(5-chloro-2-methylphenyl)-3-(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)urea
CID 50797153
3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357403
6-[[aminomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115225940
3-(2-aminoethyl)-6-methyl-1,3-benzoxazol-2-one
CID 54013052
(2-prop-2-enyl-1,3-dihydroisoindol-5-yl)methanamine
CID 82504497
3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357408

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one (CID 82506628) is 6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one is C=CCn1c(=O)oc2cc(CN)ccc21.
What is the InChIKey of 6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one?
The InChIKey is MXZRKZRBBFEKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-5-13-9-4-3-8(7-12)6-10(9)15-11(13)14/h2-4,6H,1,5,7,12H2.
What are the key properties of 6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one?
6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one has a molecular weight of 204.23 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-prop-2-enyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82506628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).