3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline

C13H18N2O3 — CID 115886049

IUPAC3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
SMILESC=CCC(C)Nc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C13H18N2O3/c1-4-6-10(3)14-11-7-8-12(15(16)17)13(9-11)18-5-2/h4,7-10,14H,1,5-6H2,2-3H3
InChIKeyOMZAGHORKMWSAF-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.37
Rot. Bonds7

About 3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline

3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline (PubChem CID 115886049) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline.

Molecular Properties

Compound Name3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
PubChem CID115886049
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
SMILESC=CCC(C)Nc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C13H18N2O3/c1-4-6-10(3)14-11-7-8-12(15(16)17)13(9-11)18-5-2/h4,7-10,14H,1,5-6H2,2-3H3
InChIKeyOMZAGHORKMWSAF-UHFFFAOYSA-N
XLogP3.37
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
CID 65193051
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
3-ethoxy-4-nitro-N-octan-4-ylaniline
CID 106026659
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
CID 106231711
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
CID 122062837
2-N-(3-ethoxy-4-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 63887031
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline?
The IUPAC name of 3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline (CID 115886049) is 3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline.
What is the SMILES notation for 3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline?
The canonical SMILES for 3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline is C=CCC(C)Nc1ccc([N+](=O)[O-])c(OCC)c1.
What is the InChIKey of 3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline?
The InChIKey is OMZAGHORKMWSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-6-10(3)14-11-7-8-12(15(16)17)13(9-11)18-5-2/h4,7-10,14H,1,5-6H2,2-3H3.
What are the key properties of 3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline?
3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline has a molecular weight of 250.30 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline is sourced from PubChem (CID 115886049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).