3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline

C12H12N2O3S — CID 784339

IUPAC3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESCOc1cccc(NCc2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C12H12N2O3S/c1-17-10-4-2-3-9(7-10)13-8-11-5-6-12(18-11)14(15)16/h2-7,13H,8H2,1H3
InChIKeyXSUHNVWUVIMQIB-UHFFFAOYSA-N
MW264.31 g/mol
LogP3.28
Rot. Bonds5

About 3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline

3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline (PubChem CID 784339) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
PubChem CID784339
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESCOc1cccc(NCc2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C12H12N2O3S/c1-17-10-4-2-3-9(7-10)13-8-11-5-6-12(18-11)14(15)16/h2-7,13H,8H2,1H3
InChIKeyXSUHNVWUVIMQIB-UHFFFAOYSA-N
XLogP3.28
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.28
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

(4-Methoxyphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783828
1-(3-Methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805757
3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155537543
(2-Methoxyphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784128
3,4-Dimethoxy-N-((5-nitrothiophen-2-yl)methyl)aniline
CID 784311
3-Thiophenecarboxamide, N-(3-methoxyphenyl)-5-nitro-
CID 154607
3-methoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline
CID 118726424
3,4-dimethoxy-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 3783098
(E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)acrylamide
CID 6177399
Cyto1F5
CID 2797199
1-(4-Methoxyphenyl)-4-[(5-nitro-2-thienyl)methyl]piperazine
CID 2838254
N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide
CID 134869887

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The IUPAC name of 3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline (CID 784339) is 3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline is COc1cccc(NCc2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of 3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The InChIKey is XSUHNVWUVIMQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-10-4-2-3-9(7-10)13-8-11-5-6-12(18-11)14(15)16/h2-7,13H,8H2,1H3.
What are the key properties of 3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline has a molecular weight of 264.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 784339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).