4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline

C12H16N2O3 — CID 113350229

IUPAC4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1)C1CCOC1
InChIInChI=1S/C12H16N2O3/c1-9(10-6-7-17-8-10)13-11-2-4-12(5-3-11)14(15)16/h2-5,9-10,13H,6-8H2,1H3
InChIKeyAWORKJKYAIEWGZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.43
Rot. Bonds4

About 4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline

4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline (PubChem CID 113350229) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline.

Molecular Properties

Compound Name4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
PubChem CID113350229
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1)C1CCOC1
InChIInChI=1S/C12H16N2O3/c1-9(10-6-7-17-8-10)13-11-2-4-12(5-3-11)14(15)16/h2-5,9-10,13H,6-8H2,1H3
InChIKeyAWORKJKYAIEWGZ-UHFFFAOYSA-N
XLogP2.43
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115886075
5-nitro-N-[1-(oxolan-3-yl)ethyl]pyridin-2-amine
CID 113243988
2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483376
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483482
3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile
CID 103472104
N-(4-nitrophenyl)oxan-4-amine
CID 43610359
N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 115916988
4-butyl-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115916962
2-fluoro-4-nitro-N-[1-(oxan-4-yl)ethyl]aniline
CID 103768416
2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679738
N-(dicyclopropylmethyl)-4-nitroaniline
CID 43425665
1-[4-[1-(oxolan-3-yl)ethylamino]phenyl]pyrrolidin-2-one
CID 115917242

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The IUPAC name of 4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline (CID 113350229) is 4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline.
What is the SMILES notation for 4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The canonical SMILES for 4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline is CC(Nc1ccc([N+](=O)[O-])cc1)C1CCOC1.
What is the InChIKey of 4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The InChIKey is AWORKJKYAIEWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9(10-6-7-17-8-10)13-11-2-4-12(5-3-11)14(15)16/h2-5,9-10,13H,6-8H2,1H3.
What are the key properties of 4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline has a molecular weight of 236.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline is sourced from PubChem (CID 113350229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).