3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride

C11H8Cl2N2O4 — CID 87861460

IUPAC3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1-c1cc(C(=O)Cl)on1.Cl
InChIInChI=1S/C11H7ClN2O4.ClH/c1-6-2-3-7(14(16)17)4-8(6)9-5-10(11(12)15)18-13-9;/h2-5H,1H3;1H
InChIKeyAEZBIRMIACNKCL-UHFFFAOYSA-N
MW303.10 g/mol
LogP3.36
Rot. Bonds3

About 3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride

3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride (PubChem CID 87861460) has the molecular formula C11H8Cl2N2O4 and a molecular weight of 303.10 g/mol. Its IUPAC name is 3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride
PubChem CID87861460
Molecular FormulaC11H8Cl2N2O4
Molecular Weight303.10 g/mol
Exact Mass301.99
IUPAC Name3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1-c1cc(C(=O)Cl)on1.Cl
InChIInChI=1S/C11H7ClN2O4.ClH/c1-6-2-3-7(14(16)17)4-8(6)9-5-10(11(12)15)18-13-9;/h2-5H,1H3;1H
InChIKeyAEZBIRMIACNKCL-UHFFFAOYSA-N
XLogP3.36
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(2-methyl-5-nitrophenyl)pyrazine
CID 168929606
3-chloro-5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 112571859
3-methyl-1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344854
3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62469803
5-(2-chloroethyl)-3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazole
CID 62099503
2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63064891
ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
1-[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660638
1-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63345612
4,6-dichloro-5-iodo-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 66314762
2-(3-methylnaphthalen-2-yl)-6-(2-methyl-5-nitrophenyl)pyridine
CID 58234804
2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561053

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride?
The IUPAC name of 3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride (CID 87861460) is 3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride.
What is the SMILES notation for 3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride?
The canonical SMILES for 3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride is Cc1ccc([N+](=O)[O-])cc1-c1cc(C(=O)Cl)on1.Cl.
What is the InChIKey of 3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride?
The InChIKey is AEZBIRMIACNKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O4.ClH/c1-6-2-3-7(14(16)17)4-8(6)9-5-10(11(12)15)18-13-9;/h2-5H,1H3;1H.
What are the key properties of 3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride?
3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride has a molecular weight of 303.10 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-nitrophenyl)-1,2-oxazole-5-carbonyl chloride;hydrochloride is sourced from PubChem (CID 87861460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).