4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile

C13H12N4O4 — CID 22016121

IUPAC4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H12N4O4/c1-13(2,3)12(18)8(6-14)7-4-5-9(17(19)20)11-10(7)15-21-16-11/h4-5,8H,1-3H3
InChIKeyNSFKTHWKNLMILL-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.35
Rot. Bonds3

About 4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile

4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile (PubChem CID 22016121) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile
PubChem CID22016121
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)c1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C13H12N4O4/c1-13(2,3)12(18)8(6-14)7-4-5-9(17(19)20)11-10(7)15-21-16-11/h4-5,8H,1-3H3
InChIKeyNSFKTHWKNLMILL-UHFFFAOYSA-N
XLogP2.35
TPSA122.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

CID 87882698
CID 87882698
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011
CID 87882695
CID 87882695
ethyl 2-cyano-2-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)acetate
CID 22016142
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 101370134
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile?
The IUPAC name of 4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile (CID 22016121) is 4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile.
What is the SMILES notation for 4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile?
The canonical SMILES for 4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)c1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile?
The InChIKey is NSFKTHWKNLMILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-13(2,3)12(18)8(6-14)7-4-5-9(17(19)20)11-10(7)15-21-16-11/h4-5,8H,1-3H3.
What are the key properties of 4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile?
4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile has a molecular weight of 288.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)-3-oxopentanenitrile is sourced from PubChem (CID 22016121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).