2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile

C13H14ClN3O3 — CID 84817045

IUPAC2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
SMILESN#CC(NCC1CCCO1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14ClN3O3/c14-11-4-3-9(6-13(11)17(18)19)12(7-15)16-8-10-2-1-5-20-10/h3-4,6,10,12,16H,1-2,5,8H2
InChIKeyFYZDJMNJWUJEDK-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.58
Rot. Bonds5

About 2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile

2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile (PubChem CID 84817045) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
PubChem CID84817045
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
SMILESN#CC(NCC1CCCO1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14ClN3O3/c14-11-4-3-9(6-13(11)17(18)19)12(7-15)16-8-10-2-1-5-20-10/h3-4,6,10,12,16H,1-2,5,8H2
InChIKeyFYZDJMNJWUJEDK-UHFFFAOYSA-N
XLogP2.58
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.58
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-(4-chloro-3-nitrophenyl)-2-(ethylamino)acetonitrile
CID 84816697
2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 54887336
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 60697164
2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 61006052
2-(4-chloro-3-nitrophenyl)-2-(furan-2-ylmethylamino)acetonitrile
CID 84816663
1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8618647
1-(4-chloro-3-nitrophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8618650
2-(oxolan-2-ylmethylamino)-2-pyridin-3-ylacetonitrile
CID 61005449
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5041687
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 61431591

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile (CID 84817045) is 2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile is N#CC(NCC1CCCO1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The InChIKey is FYZDJMNJWUJEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c14-11-4-3-9(6-13(11)17(18)19)12(7-15)16-8-10-2-1-5-20-10/h3-4,6,10,12,16H,1-2,5,8H2.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile?
2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile has a molecular weight of 295.73 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile is sourced from PubChem (CID 84817045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).