2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid

C16H19N3O3 — CID 75366527

IUPAC2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(Cn2nnc3ccccc3c2=O)CCCCC1
InChIInChI=1S/C16H19N3O3/c20-14(21)10-16(8-4-1-5-9-16)11-19-15(22)12-6-2-3-7-13(12)17-18-19/h2-3,6-7H,1,4-5,8-11H2,(H,20,21)
InChIKeyVWCWFEHRCLHIIT-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.22
Rot. Bonds4

About 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid

2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid (PubChem CID 75366527) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid
PubChem CID75366527
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(Cn2nnc3ccccc3c2=O)CCCCC1
InChIInChI=1S/C16H19N3O3/c20-14(21)10-16(8-4-1-5-9-16)11-19-15(22)12-6-2-3-7-13(12)17-18-19/h2-3,6-7H,1,4-5,8-11H2,(H,20,21)
InChIKeyVWCWFEHRCLHIIT-UHFFFAOYSA-N
XLogP2.22
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid
CID 60838312
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370126
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
N-cyclohexyl-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34248936
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79276057
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid
CID 43473745

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid (CID 75366527) is 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid is O=C(O)CC1(Cn2nnc3ccccc3c2=O)CCCCC1.
What is the InChIKey of 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid?
The InChIKey is VWCWFEHRCLHIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-14(21)10-16(8-4-1-5-9-16)11-19-15(22)12-6-2-3-7-13(12)17-18-19/h2-3,6-7H,1,4-5,8-11H2,(H,20,21).
What are the key properties of 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid?
2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid has a molecular weight of 301.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 75366527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).