(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate

C17H19N3O3 — CID 4814618

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(CC1CC2CCC1C2)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H19N3O3/c21-16(9-13-8-11-5-6-12(13)7-11)23-10-20-17(22)14-3-1-2-4-15(14)18-19-20/h1-4,11-13H,5-10H2
InChIKeySAHTXZDTSKXLQM-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.12
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 4814618) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID4814618
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(CC1CC2CCC1C2)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H19N3O3/c21-16(9-13-8-11-5-6-12(13)7-11)23-10-20-17(22)14-3-1-2-4-15(14)18-19-20/h1-4,11-13H,5-10H2
InChIKeySAHTXZDTSKXLQM-UHFFFAOYSA-N
XLogP2.12
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(1,3-dioxoisoindol-2-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916756
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755545
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271309
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 4987829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
CID 2548793
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8536451
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dithian-2-yl)benzoate
CID 8595090
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8983109

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 4814618) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate is O=C(CC1CC2CCC1C2)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is SAHTXZDTSKXLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-16(9-13-8-11-5-6-12(13)7-11)23-10-20-17(22)14-3-1-2-4-15(14)18-19-20/h1-4,11-13H,5-10H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 313.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 4814618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).