5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile

C15H19N3O3 — CID 79912062

IUPAC5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile
SMILESCC1(C)CC(Nc2ccc([N+](=O)[O-])cc2C#N)C(C)(C)O1
InChIInChI=1S/C15H19N3O3/c1-14(2)8-13(15(3,4)21-14)17-12-6-5-11(18(19)20)7-10(12)9-16/h5-7,13,17H,8H2,1-4H3
InChIKeyWXYUPQCSZRSGDQ-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.22
Rot. Bonds3

About 5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile

5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile (PubChem CID 79912062) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile
PubChem CID79912062
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile
SMILESCC1(C)CC(Nc2ccc([N+](=O)[O-])cc2C#N)C(C)(C)O1
InChIInChI=1S/C15H19N3O3/c1-14(2)8-13(15(3,4)21-14)17-12-6-5-11(18(19)20)7-10(12)9-16/h5-7,13,17H,8H2,1-4H3
InChIKeyWXYUPQCSZRSGDQ-UHFFFAOYSA-N
XLogP3.22
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.22
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

6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile
CID 133439483
methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate
CID 133385681
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
CID 79462010
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-5-nitrobenzonitrile
CID 47807763
2-[(2-methylthian-3-yl)amino]-5-nitrobenzonitrile
CID 79956477
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
CID 39967639
5-nitro-N-(2,2,5,5-tetramethyloxolan-3-yl)quinolin-8-amine
CID 133439270
2,2,5,5-tetramethyl-N-[(3-nitrophenyl)methyl]oxolan-3-amine
CID 79928053
4-(2-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 60725680
2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
CID 133480483
methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate
CID 133275695

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile?
The IUPAC name of 5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile (CID 79912062) is 5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile?
The canonical SMILES for 5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile is CC1(C)CC(Nc2ccc([N+](=O)[O-])cc2C#N)C(C)(C)O1.
What is the InChIKey of 5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile?
The InChIKey is WXYUPQCSZRSGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-14(2)8-13(15(3,4)21-14)17-12-6-5-11(18(19)20)7-10(12)9-16/h5-7,13,17H,8H2,1-4H3.
What are the key properties of 5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile?
5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile has a molecular weight of 289.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzonitrile is sourced from PubChem (CID 79912062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).