2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid

C13H11ClN2O5 — CID 114373252

IUPAC2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
SMILESCCCc1nc(-c2c(Cl)cccc2[N+](=O)[O-])oc1C(=O)O
InChIInChI=1S/C13H11ClN2O5/c1-2-4-8-11(13(17)18)21-12(15-8)10-7(14)5-3-6-9(10)16(19)20/h3,5-6H,2,4H2,1H3,(H,17,18)
InChIKeyWPAWSPLYULEOKB-UHFFFAOYSA-N
MW310.69 g/mol
LogP3.55
Rot. Bonds5

About 2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid

2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid (PubChem CID 114373252) has the molecular formula C13H11ClN2O5 and a molecular weight of 310.69 g/mol. Its IUPAC name is 2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
PubChem CID114373252
Molecular FormulaC13H11ClN2O5
Molecular Weight310.69 g/mol
Exact Mass310.04
IUPAC Name2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
SMILESCCCc1nc(-c2c(Cl)cccc2[N+](=O)[O-])oc1C(=O)O
InChIInChI=1S/C13H11ClN2O5/c1-2-4-8-11(13(17)18)21-12(15-8)10-7(14)5-3-6-9(10)16(19)20/h3,5-6H,2,4H2,1H3,(H,17,18)
InChIKeyWPAWSPLYULEOKB-UHFFFAOYSA-N
XLogP3.55
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 53.55
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

2-(2,6-dichlorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373828
2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 107984237
4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198972
2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole
CID 63658550
3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63659870
2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842442
N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65183933
1-[5-(2-chloro-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 63659524
2-chloro-6-nitrobenzoic acid
CID 170923318
2-(2,6-dichlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198901
[2-(2-chlorophenyl)-4-propyl-1,3-oxazol-5-yl] hydrogen carbonate
CID 70968191
6-chloro-3-nitro-2-propylpyridine
CID 20822926

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid (CID 114373252) is 2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid is CCCc1nc(-c2c(Cl)cccc2[N+](=O)[O-])oc1C(=O)O.
What is the InChIKey of 2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is WPAWSPLYULEOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5/c1-2-4-8-11(13(17)18)21-12(15-8)10-7(14)5-3-6-9(10)16(19)20/h3,5-6H,2,4H2,1H3,(H,17,18).
What are the key properties of 2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid?
2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 310.69 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).