[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate

C18H14ClN5O6 — CID 46428179

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESO=C(COC(=O)CCc1nc(-c2ccccn2)no1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN5O6/c19-12-5-4-11(9-14(12)24(27)28)21-15(25)10-29-17(26)7-6-16-22-18(23-30-16)13-3-1-2-8-20-13/h1-5,8-9H,6-7,10H2,(H,21,25)
InChIKeyCFZSZWKBVBIFRL-UHFFFAOYSA-N
MW431.79 g/mol
LogP2.81
Rot. Bonds8

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 46428179) has the molecular formula C18H14ClN5O6 and a molecular weight of 431.79 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
PubChem CID46428179
Molecular FormulaC18H14ClN5O6
Molecular Weight431.79 g/mol
Exact Mass431.06
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESO=C(COC(=O)CCc1nc(-c2ccccn2)no1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN5O6/c19-12-5-4-11(9-14(12)24(27)28)21-15(25)10-29-17(26)7-6-16-22-18(23-30-16)13-3-1-2-8-20-13/h1-5,8-9H,6-7,10H2,(H,21,25)
InChIKeyCFZSZWKBVBIFRL-UHFFFAOYSA-N
XLogP2.81
TPSA150.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 52.81
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-oxo-2-(4-sulfamoylanilino)ethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 46428131
[2-(methylamino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 46459126
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 46459157
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 23829287
4-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 38767965
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553285
N-(4-propan-2-ylphenyl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39892908
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 78887811
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55554173
N-pyridin-2-yl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 86980596
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2387589

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate (CID 46428179) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate is O=C(COC(=O)CCc1nc(-c2ccccn2)no1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The InChIKey is CFZSZWKBVBIFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O6/c19-12-5-4-11(9-14(12)24(27)28)21-15(25)10-29-17(26)7-6-16-22-18(23-30-16)13-3-1-2-8-20-13/h1-5,8-9H,6-7,10H2,(H,21,25).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 431.79 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 46428179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).