4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline

C11H14N2O4 — CID 129235109

IUPAC4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline
SMILESC=C(OCC)c1cc(OC)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-4-17-7(2)8-5-9(13(14)15)11(12)10(6-8)16-3/h5-6H,2,4,12H2,1,3H3
InChIKeyBILVFEXCJNDOAZ-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.19
Rot. Bonds5

About 4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline

4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline (PubChem CID 129235109) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline.

Molecular Properties

Compound Name4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline
PubChem CID129235109
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline
SMILESC=C(OCC)c1cc(OC)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-4-17-7(2)8-5-9(13(14)15)11(12)10(6-8)16-3/h5-6H,2,4,12H2,1,3H3
InChIKeyBILVFEXCJNDOAZ-UHFFFAOYSA-N
XLogP2.19
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

4-amino-3-methoxy-5-nitro-N-oxobenzamide
CID 153404100
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate
CID 164911258
diethyl 2-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]propanedioate
CID 102243694
ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 86621576
1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
CID 112720297
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
4-(1-chloroethenyl)-2-methoxy-1-nitrobenzene
CID 143994259
(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389518
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline?
The IUPAC name of 4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline (CID 129235109) is 4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline.
What is the SMILES notation for 4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline?
The canonical SMILES for 4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline is C=C(OCC)c1cc(OC)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline?
The InChIKey is BILVFEXCJNDOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-4-17-7(2)8-5-9(13(14)15)11(12)10(6-8)16-3/h5-6H,2,4,12H2,1,3H3.
What are the key properties of 4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline?
4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline has a molecular weight of 238.24 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline is sourced from PubChem (CID 129235109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).