5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile

C12H10N4O3 — CID 942148

IUPAC5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
SMILESCN(C)c1oc(-c2ccccc2[N+](=O)[O-])nc1C#N
InChIInChI=1S/C12H10N4O3/c1-15(2)12-9(7-13)14-11(19-12)8-5-3-4-6-10(8)16(17)18/h3-6H,1-2H3
InChIKeyYUAQULQYKXKMIA-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.19
Rot. Bonds3

About 5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile

5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 942148) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
PubChem CID942148
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile
SMILESCN(C)c1oc(-c2ccccc2[N+](=O)[O-])nc1C#N
InChIInChI=1S/C12H10N4O3/c1-15(2)12-9(7-13)14-11(19-12)8-5-3-4-6-10(8)16(17)18/h3-6H,1-2H3
InChIKeyYUAQULQYKXKMIA-UHFFFAOYSA-N
XLogP2.19
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile (CID 942148) is 5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile is CN(C)c1oc(-c2ccccc2[N+](=O)[O-])nc1C#N.
What is the InChIKey of 5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is YUAQULQYKXKMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-15(2)12-9(7-13)14-11(19-12)8-5-3-4-6-10(8)16(17)18/h3-6H,1-2H3.
What are the key properties of 5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile?
5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 258.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-(2-nitrophenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 942148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).