5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile

C13H15N3O3 — CID 51076332

IUPAC5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCC1CCCO1
InChIInChI=1S/C13H15N3O3/c14-9-10-8-11(16(17)18)3-4-13(10)15-6-5-12-2-1-7-19-12/h3-4,8,12,15H,1-2,5-7H2
InChIKeyNKGLYZHDAVDVHF-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.45
Rot. Bonds5

About 5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile

5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile (PubChem CID 51076332) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
PubChem CID51076332
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCC1CCCO1
InChIInChI=1S/C13H15N3O3/c14-9-10-8-11(16(17)18)3-4-13(10)15-6-5-12-2-1-7-19-12/h3-4,8,12,15H,1-2,5-7H2
InChIKeyNKGLYZHDAVDVHF-UHFFFAOYSA-N
XLogP2.45
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.45
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-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
CID 31656522
3-nitro-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076335
2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990617
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 54916885
2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 31811302
4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 133466422
5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990775
6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine
CID 107094551
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990759
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile?
The IUPAC name of 5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile (CID 51076332) is 5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCCC1CCCO1.
What is the InChIKey of 5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile?
The InChIKey is NKGLYZHDAVDVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-9-10-8-11(16(17)18)3-4-13(10)15-6-5-12-2-1-7-19-12/h3-4,8,12,15H,1-2,5-7H2.
What are the key properties of 5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile?
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.45, 5 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-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 51076332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).