3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide

C12H11ClN4O4 — CID 86796190

IUPAC3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)no1
InChIInChI=1S/C12H11ClN4O4/c1-7-14-11(15-21-7)6-16(2)12(18)8-3-4-10(17(19)20)9(13)5-8/h3-5H,6H2,1-2H3
InChIKeyXDIBGVYOOCWLHW-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.21
Rot. Bonds4

About 3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide

3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide (PubChem CID 86796190) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide
PubChem CID86796190
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)no1
InChIInChI=1S/C12H11ClN4O4/c1-7-14-11(15-21-7)6-16(2)12(18)8-3-4-10(17(19)20)9(13)5-8/h3-5H,6H2,1-2H3
InChIKeyXDIBGVYOOCWLHW-UHFFFAOYSA-N
XLogP2.21
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide
CID 82778780
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
CID 82781655
4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133463472
3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
CID 102741897
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
CID 64516980
4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 60794318
3-chloro-N-methyl-4-nitro-N-pyridin-4-ylbenzamide
CID 106934877
3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide (CID 86796190) is 3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide is Cc1nc(CN(C)C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)no1.
What is the InChIKey of 3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide?
The InChIKey is XDIBGVYOOCWLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c1-7-14-11(15-21-7)6-16(2)12(18)8-3-4-10(17(19)20)9(13)5-8/h3-5H,6H2,1-2H3.
What are the key properties of 3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide?
3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide has a molecular weight of 310.70 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 86796190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).