N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline

C12H12N2O2S — CID 43426528

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
SMILESCc1ccsc1CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O2S/c1-9-6-7-17-12(9)8-13-10-4-2-3-5-11(10)14(15)16/h2-7,13H,8H2,1H3
InChIKeyJJUDJFULIYFQFD-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.58
Rot. Bonds4

About N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline

N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline (PubChem CID 43426528) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
PubChem CID43426528
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
SMILESCc1ccsc1CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O2S/c1-9-6-7-17-12(9)8-13-10-4-2-3-5-11(10)14(15)16/h2-7,13H,8H2,1H3
InChIKeyJJUDJFULIYFQFD-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

4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 55037525
4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 34014238
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220
2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline
CID 81310346
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
CID 14182881
2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine
CID 66385600
2,3-dichloro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 29033859
6-hydrazinyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitropyridin-2-amine
CID 80927069
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775093

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline (CID 43426528) is N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline is Cc1ccsc1CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
The InChIKey is JJUDJFULIYFQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-9-6-7-17-12(9)8-13-10-4-2-3-5-11(10)14(15)16/h2-7,13H,8H2,1H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline 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 N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 43426528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).