1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C18H16N4O5 — CID 60611582

IUPAC1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESCC(OC(=O)CCn1nnc2ccccc2c1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5/c1-12(13-6-3-5-9-16(13)22(25)26)27-17(23)10-11-21-18(24)14-7-2-4-8-15(14)19-20-21/h2-9,12H,10-11H2,1H3
InChIKeyLOLVOWXIULIOLT-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.39
Rot. Bonds6

About 1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 60611582) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID60611582
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESCC(OC(=O)CCn1nnc2ccccc2c1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5/c1-12(13-6-3-5-9-16(13)22(25)26)27-17(23)10-11-21-18(24)14-7-2-4-8-15(14)19-20-21/h2-9,12H,10-11H2,1H3
InChIKeyLOLVOWXIULIOLT-UHFFFAOYSA-N
XLogP2.39
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862306
N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39437758
(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802734
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449370
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 46646058
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 46645760
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449344
(4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34804036
(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802694
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of 1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 60611582) is 1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for 1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for 1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is CC(OC(=O)CCn1nnc2ccccc2c1=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is LOLVOWXIULIOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-12(13-6-3-5-9-16(13)22(25)26)27-17(23)10-11-21-18(24)14-7-2-4-8-15(14)19-20-21/h2-9,12H,10-11H2,1H3.
What are the key properties of 1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 368.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)ethyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 60611582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).