[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate

C19H15ClN4O6 — CID 55309342

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H15ClN4O6/c1-11(21-17(25)13-3-2-4-15(9-13)24(27)28)19(26)29-10-16-22-23-18(30-16)12-5-7-14(20)8-6-12/h2-9,11H,10H2,1H3,(H,21,25)
InChIKeyQXPSKMVGXBABJR-UHFFFAOYSA-N
MW430.80 g/mol
LogP3.16
Rot. Bonds7

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 55309342) has the molecular formula C19H15ClN4O6 and a molecular weight of 430.80 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
PubChem CID55309342
Molecular FormulaC19H15ClN4O6
Molecular Weight430.80 g/mol
Exact Mass430.07
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H15ClN4O6/c1-11(21-17(25)13-3-2-4-15(9-13)24(27)28)19(26)29-10-16-22-23-18(30-16)12-5-7-14(20)8-6-12/h2-9,11H,10H2,1H3,(H,21,25)
InChIKeyQXPSKMVGXBABJR-UHFFFAOYSA-N
XLogP3.16
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 53.16
H-Bond Donors ≤ 51
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

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306833
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309489
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321964
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55925878
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7881882
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55927106
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309521
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-methylbenzoyl)amino]benzoate
CID 30101463
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323817
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
4-chloro-N-[(2S,3S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 24539912

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate (CID 55309342) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is QXPSKMVGXBABJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O6/c1-11(21-17(25)13-3-2-4-15(9-13)24(27)28)19(26)29-10-16-22-23-18(30-16)12-5-7-14(20)8-6-12/h2-9,11H,10H2,1H3,(H,21,25).
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 430.80 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 55309342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).