3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile

C19H19N3O3 — CID 133413535

IUPAC3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
SMILESN#Cc1ccc(NC(CC2CCOC2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O3/c20-12-14-6-7-17(19(11-14)22(23)24)21-18(10-15-8-9-25-13-15)16-4-2-1-3-5-16/h1-7,11,15,18,21H,8-10,13H2
InChIKeyRUQUFIPGLYKECL-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.05
Rot. Bonds6

About 3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile

3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile (PubChem CID 133413535) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
PubChem CID133413535
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
SMILESN#Cc1ccc(NC(CC2CCOC2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O3/c20-12-14-6-7-17(19(11-14)22(23)24)21-18(10-15-8-9-25-13-15)16-4-2-1-3-5-16/h1-7,11,15,18,21H,8-10,13H2
InChIKeyRUQUFIPGLYKECL-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

2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline
CID 133413500
5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413534
3-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 126802466
2-fluoro-6-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413488
3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile
CID 133348419
4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile
CID 75508625
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
CID 31656522
3-nitro-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076335
3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 133413478
(2S)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795882
(2R)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795883

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile?
The IUPAC name of 3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile (CID 133413535) is 3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile?
The canonical SMILES for 3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile is N#Cc1ccc(NC(CC2CCOC2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile?
The InChIKey is RUQUFIPGLYKECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c20-12-14-6-7-17(19(11-14)22(23)24)21-18(10-15-8-9-25-13-15)16-4-2-1-3-5-16/h1-7,11,15,18,21H,8-10,13H2.
What are the key properties of 3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile?
3-nitro-4-[[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 3-nitro-4-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile is sourced from PubChem (CID 133413535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).