[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate

C17H12ClN5O6 — CID 27031864

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
SMILESO=C(COC(=O)Cn1nnc2ccccc2c1=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12ClN5O6/c18-10-5-6-13(14(7-10)23(27)28)19-15(24)9-29-16(25)8-22-17(26)11-3-1-2-4-12(11)20-21-22/h1-7H,8-9H2,(H,19,24)
InChIKeyCXHNKMOXKQJNBC-UHFFFAOYSA-N
MW417.77 g/mol
LogP1.53
Rot. Bonds6

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate (PubChem CID 27031864) has the molecular formula C17H12ClN5O6 and a molecular weight of 417.77 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
PubChem CID27031864
Molecular FormulaC17H12ClN5O6
Molecular Weight417.77 g/mol
Exact Mass417.05
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
SMILESO=C(COC(=O)Cn1nnc2ccccc2c1=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H12ClN5O6/c18-10-5-6-13(14(7-10)23(27)28)19-15(24)9-29-16(25)8-22-17(26)11-3-1-2-4-12(11)20-21-22/h1-7H,8-9H2,(H,19,24)
InChIKeyCXHNKMOXKQJNBC-UHFFFAOYSA-N
XLogP1.53
TPSA146.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16958471
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23964451
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8853834
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860331
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4262340
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504284
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4843748
N-(2,4-dichlorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905507
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 35695274
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449232
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55310015
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997971

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate (CID 27031864) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate is O=C(COC(=O)Cn1nnc2ccccc2c1=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
The InChIKey is CXHNKMOXKQJNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O6/c18-10-5-6-13(14(7-10)23(27)28)19-15(24)9-29-16(25)8-22-17(26)11-3-1-2-4-12(11)20-21-22/h1-7H,8-9H2,(H,19,24).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate has a molecular weight of 417.77 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate is sourced from PubChem (CID 27031864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).