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

C12H12N2O2S — CID 2245071

IUPAC3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESCc1cccc(NCc2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C12H12N2O2S/c1-9-3-2-4-10(7-9)13-8-11-5-6-12(17-11)14(15)16/h2-7,13H,8H2,1H3
InChIKeyPRKLVHHQIPDVDC-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.58
Rot. Bonds4

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

3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline (PubChem CID 2245071) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline
PubChem CID2245071
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESCc1cccc(NCc2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C12H12N2O2S/c1-9-3-2-4-10(7-9)13-8-11-5-6-12(17-11)14(15)16/h2-7,13H,8H2,1H3
InChIKeyPRKLVHHQIPDVDC-UHFFFAOYSA-N
XLogP3.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783926
(4-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784457
2,2,4-Trimethyl-6-(5-nitrothiophen-2-yl)-1,2-dihydroquinoline
CID 23433503
(E)-3-(5-nitrothiophen-2-yl)-N-(m-tolyl)acrylamide
CID 5809532
(E)-N-(2-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6031825
(E)-3-(5-nitrothiophen-2-yl)-N-(p-tolyl)acrylamide
CID 6241058
(E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6379206
N-(2-methylphenyl)-2-[(2-nitrothien-3-yl)thio]acetamide
CID 12004849
(S)-6-methyl-2-nitro-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 44447173
5-nitro-N-[(1S,2R)-2-phenylcyclopropyl]thiophen-2-amine
CID 145981092
(3-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783812
4-methyl-N-[(thiophen-2-yl)methyl]aniline
CID 914053

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The IUPAC name of 3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline (CID 2245071) is 3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline is Cc1cccc(NCc2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of 3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The InChIKey is PRKLVHHQIPDVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-9-3-2-4-10(7-9)13-8-11-5-6-12(17-11)14(15)16/h2-7,13H,8H2,1H3.
What are the key properties of 3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline?
3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline has a molecular weight of 248.31 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(5-nitrothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 2245071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).