2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline

C13H14N2O3S — CID 43717727

IUPAC2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccc(C)s1
InChIInChI=1S/C13H14N2O3S/c1-9-3-5-11(19-9)8-14-12-7-10(15(16)17)4-6-13(12)18-2/h3-7,14H,8H2,1-2H3
InChIKeyGIMXQIICGUPYBI-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.59
Rot. Bonds5

About 2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline

2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline (PubChem CID 43717727) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline
PubChem CID43717727
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccc(C)s1
InChIInChI=1S/C13H14N2O3S/c1-9-3-5-11(19-9)8-14-12-7-10(15(16)17)4-6-13(12)18-2/h3-7,14H,8H2,1-2H3
InChIKeyGIMXQIICGUPYBI-UHFFFAOYSA-N
XLogP3.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.59
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-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline
CID 43717768
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-5-nitroaniline
CID 60983021
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-2-carboxamide
CID 51160514
5-methoxy-2-methyl-N-[(5-methylthiophen-2-yl)methyl]pyridin-4-amine
CID 106660447
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330
2-methoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 62747520

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline?
The IUPAC name of 2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline (CID 43717727) is 2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline?
The canonical SMILES for 2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NCc1ccc(C)s1.
What is the InChIKey of 2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline?
The InChIKey is GIMXQIICGUPYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9-3-5-11(19-9)8-14-12-7-10(15(16)17)4-6-13(12)18-2/h3-7,14H,8H2,1-2H3.
What are the key properties of 2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline?
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline has a molecular weight of 278.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 43717727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).