2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione

C18H10ClN3O5 — CID 35498151

IUPAC2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1ncc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C18H10ClN3O5/c19-11-4-1-3-10(7-11)14-8-20-15(27-14)9-21-17(23)12-5-2-6-13(22(25)26)16(12)18(21)24/h1-8H,9H2
InChIKeyNJDYZIJZIGKKEQ-UHFFFAOYSA-N
MW383.75 g/mol
LogP3.70
Rot. Bonds4

About 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione

2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione (PubChem CID 35498151) has the molecular formula C18H10ClN3O5 and a molecular weight of 383.75 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione
PubChem CID35498151
Molecular FormulaC18H10ClN3O5
Molecular Weight383.75 g/mol
Exact Mass383.03
IUPAC Name2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1ncc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C18H10ClN3O5/c19-11-4-1-3-10(7-11)14-8-20-15(27-14)9-21-17(23)12-5-2-6-13(22(25)26)16(12)18(21)24/h1-8H,9H2
InChIKeyNJDYZIJZIGKKEQ-UHFFFAOYSA-N
XLogP3.70
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 53.70
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione (CID 35498151) is 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1ncc(-c2cccc(Cl)c2)o1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is NJDYZIJZIGKKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O5/c19-11-4-1-3-10(7-11)14-8-20-15(27-14)9-21-17(23)12-5-2-6-13(22(25)26)16(12)18(21)24/h1-8H,9H2.
What are the key properties of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione?
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 383.75 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 35498151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).