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

C13H12ClN3O4 — CID 79831298

IUPAC3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide
SMILESCc1noc(C)c1CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O4/c1-7-10(8(2)21-16-7)6-15-13(18)9-4-3-5-11(14)12(9)17(19)20/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyGRZLRUXSGOPDQP-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.78
Rot. Bonds4

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

3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide (PubChem CID 79831298) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is 3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide
PubChem CID79831298
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide
SMILESCc1noc(C)c1CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O4/c1-7-10(8(2)21-16-7)6-15-13(18)9-4-3-5-11(14)12(9)17(19)20/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyGRZLRUXSGOPDQP-UHFFFAOYSA-N
XLogP2.78
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 79831310
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydroxybenzamide
CID 114344508
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluorobenzamide
CID 47861608
3-chloro-2-nitro-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 79833326
3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 104600434
3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide
CID 79832472
3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
CID 79818120
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]furan-3-carboxamide
CID 106686991
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861041
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-sulfanylbenzamide
CID 107032011
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methylbenzamide
CID 47861733

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide (CID 79831298) is 3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide is Cc1noc(C)c1CNC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide?
The InChIKey is GRZLRUXSGOPDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-7-10(8(2)21-16-7)6-15-13(18)9-4-3-5-11(14)12(9)17(19)20/h3-5H,6H2,1-2H3,(H,15,18).
What are the key properties of 3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide?
3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide has a molecular weight of 309.71 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 79831298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).