5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile

C19H19N3O3 — CID 133413534

IUPAC5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(CC1CCOC1)c1ccccc1
InChIInChI=1S/C19H19N3O3/c20-12-16-11-17(22(23)24)6-7-18(16)21-19(10-14-8-9-25-13-14)15-4-2-1-3-5-15/h1-7,11,14,19,21H,8-10,13H2
InChIKeyAZNJLJQWCXWUQF-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.05
Rot. Bonds6

About 5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile

5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile (PubChem CID 133413534) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
PubChem CID133413534
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(CC1CCOC1)c1ccccc1
InChIInChI=1S/C19H19N3O3/c20-12-16-11-17(22(23)24)6-7-18(16)21-19(10-14-8-9-25-13-14)15-4-2-1-3-5-15/h1-7,11,14,19,21H,8-10,13H2
InChIKeyAZNJLJQWCXWUQF-UHFFFAOYSA-N
XLogP4.05
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.05
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

3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413535
2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline
CID 133413500
2-fluoro-6-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413488
3-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 126802466
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
CID 133480483
5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile
CID 9340511
3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 133413478
5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 9025974
2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile
CID 9340089
2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile
CID 106738095

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile?
The IUPAC name of 5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile (CID 133413534) is 5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile?
The canonical SMILES for 5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NC(CC1CCOC1)c1ccccc1.
What is the InChIKey of 5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile?
The InChIKey is AZNJLJQWCXWUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c20-12-16-11-17(22(23)24)6-7-18(16)21-19(10-14-8-9-25-13-14)15-4-2-1-3-5-15/h1-7,11,14,19,21H,8-10,13H2.
What are the key properties of 5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile?
5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile has a molecular weight of 337.38 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile is sourced from PubChem (CID 133413534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).