N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline

C13H14N2O3S — CID 80873067

IUPACN-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline
SMILESCNc1cccc(OCCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3S/c1-14-11-5-2-6-12(13(11)15(16)17)18-8-7-10-4-3-9-19-10/h2-6,9,14H,7-8H2,1H3
InChIKeyYXQGKDTUTWCJJS-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.32
Rot. Bonds6

About N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline

N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline (PubChem CID 80873067) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline
PubChem CID80873067
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline
SMILESCNc1cccc(OCCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3S/c1-14-11-5-2-6-12(13(11)15(16)17)18-8-7-10-4-3-9-19-10/h2-6,9,14H,7-8H2,1H3
InChIKeyYXQGKDTUTWCJJS-UHFFFAOYSA-N
XLogP3.32
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.32
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

N-ethyl-2-nitro-3-(thiophen-2-ylmethoxy)aniline
CID 80872815
3-hexoxy-N-methyl-2-nitroaniline
CID 80860852
2-thiophen-2-ylethyl nitrate
CID 54344199
3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline
CID 80881578
N-[[5-nitro-2-(2-thiophen-2-ylethoxy)phenyl]methyl]ethanamine
CID 63775464
3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 104835702
1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80775963
2-[3-(methylamino)-2-nitrophenoxy]benzonitrile
CID 80863160
2-[2-(2-fluorophenoxy)ethyl]thiophene
CID 64764713
N-ethyl-3-heptoxy-2-nitroaniline
CID 80861681
[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
CID 63773650
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline?
The IUPAC name of N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline (CID 80873067) is N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline.
What is the SMILES notation for N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline?
The canonical SMILES for N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline is CNc1cccc(OCCc2cccs2)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline?
The InChIKey is YXQGKDTUTWCJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-14-11-5-2-6-12(13(11)15(16)17)18-8-7-10-4-3-9-19-10/h2-6,9,14H,7-8H2,1H3.
What are the key properties of N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline?
N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline has a molecular weight of 278.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline is sourced from PubChem (CID 80873067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).