3-but-3-enoxy-N-ethyl-2-nitroaniline

C12H16N2O3 — CID 80862115

IUPAC3-but-3-enoxy-N-ethyl-2-nitroaniline
SMILESC=CCCOc1cccc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-3-5-9-17-11-8-6-7-10(13-4-2)12(11)14(15)16/h3,6-8,13H,1,4-5,9H2,2H3
InChIKeyLPFYSHYSRYUWLG-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.98
Rot. Bonds7

About 3-but-3-enoxy-N-ethyl-2-nitroaniline

3-but-3-enoxy-N-ethyl-2-nitroaniline (PubChem CID 80862115) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-but-3-enoxy-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name3-but-3-enoxy-N-ethyl-2-nitroaniline
PubChem CID80862115
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-but-3-enoxy-N-ethyl-2-nitroaniline
SMILESC=CCCOc1cccc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-3-5-9-17-11-8-6-7-10(13-4-2)12(11)14(15)16/h3,6-8,13H,1,4-5,9H2,2H3
InChIKeyLPFYSHYSRYUWLG-UHFFFAOYSA-N
XLogP2.98
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-heptoxy-2-nitroaniline
CID 80861681
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-ethenyl-N-ethyl-2-nitroaniline
CID 147627108
N-ethyl-2-nitro-3-(thiophen-2-ylmethoxy)aniline
CID 80872815
N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline
CID 80875743
N-ethyl-3-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662799
3-hexoxy-N-methyl-2-nitroaniline
CID 80860852
3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline
CID 80880492
3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
2-nitro-N-pent-3-ynyl-3-propoxyaniline
CID 116644435
3-bromo-N-ethyl-2-nitroaniline
CID 119085708

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxy-N-ethyl-2-nitroaniline?
The IUPAC name of 3-but-3-enoxy-N-ethyl-2-nitroaniline (CID 80862115) is 3-but-3-enoxy-N-ethyl-2-nitroaniline.
What is the SMILES notation for 3-but-3-enoxy-N-ethyl-2-nitroaniline?
The canonical SMILES for 3-but-3-enoxy-N-ethyl-2-nitroaniline is C=CCCOc1cccc(NCC)c1[N+](=O)[O-].
What is the InChIKey of 3-but-3-enoxy-N-ethyl-2-nitroaniline?
The InChIKey is LPFYSHYSRYUWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-5-9-17-11-8-6-7-10(13-4-2)12(11)14(15)16/h3,6-8,13H,1,4-5,9H2,2H3.
What are the key properties of 3-but-3-enoxy-N-ethyl-2-nitroaniline?
3-but-3-enoxy-N-ethyl-2-nitroaniline has a molecular weight of 236.27 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-N-ethyl-2-nitroaniline is sourced from PubChem (CID 80862115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).