2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole

C11H9ClN2O3 — CID 43144288

IUPAC2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
SMILESO=[N+]([O-])c1cccc(-c2cnc(CCCl)o2)c1
InChIInChI=1S/C11H9ClN2O3/c12-5-4-11-13-7-10(17-11)8-2-1-3-9(6-8)14(15)16/h1-3,6-7H,4-5H2
InChIKeyNMBBQGLEZBTNCP-UHFFFAOYSA-N
MW252.66 g/mol
LogP3.03
Rot. Bonds4

About 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole

2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole (PubChem CID 43144288) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
PubChem CID43144288
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
SMILESO=[N+]([O-])c1cccc(-c2cnc(CCCl)o2)c1
InChIInChI=1S/C11H9ClN2O3/c12-5-4-11-13-7-10(17-11)8-2-1-3-9(6-8)14(15)16/h1-3,6-7H,4-5H2
InChIKeyNMBBQGLEZBTNCP-UHFFFAOYSA-N
XLogP3.03
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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

3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178544
N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183195
N-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182866
2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65181972
3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride
CID 120776131
2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole
CID 86953420
2-(3-chloropropyl)-5-phenyl-1,3-oxazole
CID 10353470
2-(2-chloroethyl)-5-(2,5-difluoro-3-nitrophenyl)-1,3-oxazole
CID 107123771
2-(3-chloropropyl)-5-(3-propan-2-yloxyphenyl)-1,3-oxazole
CID 65179365
5-(3-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175523591
1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene
CID 39376854
2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine
CID 135155089

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole?
The IUPAC name of 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole (CID 43144288) is 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole is O=[N+]([O-])c1cccc(-c2cnc(CCCl)o2)c1.
What is the InChIKey of 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole?
The InChIKey is NMBBQGLEZBTNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c12-5-4-11-13-7-10(17-11)8-2-1-3-9(6-8)14(15)16/h1-3,6-7H,4-5H2.
What are the key properties of 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole?
2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole has a molecular weight of 252.66 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 43144288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).