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

C18H13ClN4O6 — CID 31056624

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESCc1noc(COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C18H13ClN4O6/c1-10-20-16(29-22-10)9-28-18(25)13-4-2-3-5-15(13)21-17(24)12-7-6-11(23(26)27)8-14(12)19/h2-8H,9H2,1H3,(H,21,24)
InChIKeyFLVRFVCKVIXJGW-UHFFFAOYSA-N
MW416.78 g/mol
LogP3.55
Rot. Bonds6

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

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (PubChem CID 31056624) has the molecular formula C18H13ClN4O6 and a molecular weight of 416.78 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
PubChem CID31056624
Molecular FormulaC18H13ClN4O6
Molecular Weight416.78 g/mol
Exact Mass416.05
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESCc1noc(COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C18H13ClN4O6/c1-10-20-16(29-22-10)9-28-18(25)13-4-2-3-5-15(13)21-17(24)12-7-6-11(23(26)27)8-14(12)19/h2-8H,9H2,1H3,(H,21,24)
InChIKeyFLVRFVCKVIXJGW-UHFFFAOYSA-N
XLogP3.55
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 53.55
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

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 24631276
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43033394
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794872
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31393905
2-chloro-4-nitro-N-[2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 30330377
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 33225955
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 42973277
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (CID 31056624) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is Cc1noc(COC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The InChIKey is FLVRFVCKVIXJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O6/c1-10-20-16(29-22-10)9-28-18(25)13-4-2-3-5-15(13)21-17(24)12-7-6-11(23(26)27)8-14(12)19/h2-8H,9H2,1H3,(H,21,24).
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate has a molecular weight of 416.78 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 31056624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).