3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile

C13H15N3O3 — CID 31656522

IUPAC3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
SMILESN#Cc1ccc(NCC[C@@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c14-9-10-3-4-12(13(8-10)16(17)18)15-6-5-11-2-1-7-19-11/h3-4,8,11,15H,1-2,5-7H2/t11-/m0/s1
InChIKeyRODMWVDVKNVJIR-NSHDSACASA-N
MW261.28 g/mol
LogP2.45
Rot. Bonds5

About 3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile

3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile (PubChem CID 31656522) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
PubChem CID31656522
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile
SMILESN#Cc1ccc(NCC[C@@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c14-9-10-3-4-12(13(8-10)16(17)18)15-6-5-11-2-1-7-19-11/h3-4,8,11,15H,1-2,5-7H2/t11-/m0/s1
InChIKeyRODMWVDVKNVJIR-NSHDSACASA-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-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076335
4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 54916885
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990759
5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990775
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-bromo-5-fluoro-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 66109877
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile
CID 65163795
2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990617
4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 133466422
4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile
CID 107419187

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile?
The IUPAC name of 3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile (CID 31656522) is 3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile?
The canonical SMILES for 3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile is N#Cc1ccc(NCC[C@@H]2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile?
The InChIKey is RODMWVDVKNVJIR-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O3/c14-9-10-3-4-12(13(8-10)16(17)18)15-6-5-11-2-1-7-19-11/h3-4,8,11,15H,1-2,5-7H2/t11-/m0/s1.
What are the key properties of 3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile?
3-nitro-4-[2-[(2S)-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 3-nitro-4-[2-[(2S)-oxolan-2-yl]ethylamino]benzonitrile is sourced from PubChem (CID 31656522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).