3-nitro-N-(thiophen-3-ylmethyl)aniline

C11H10N2O2S — CID 43717961

IUPAC3-nitro-N-(thiophen-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cccc(NCc2ccsc2)c1
InChIInChI=1S/C11H10N2O2S/c14-13(15)11-3-1-2-10(6-11)12-7-9-4-5-16-8-9/h1-6,8,12H,7H2
InChIKeyHZWDTHDZUZZBPY-UHFFFAOYSA-N
MW234.28 g/mol
LogP3.27
Rot. Bonds4

About 3-nitro-N-(thiophen-3-ylmethyl)aniline

3-nitro-N-(thiophen-3-ylmethyl)aniline (PubChem CID 43717961) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-nitro-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-nitro-N-(thiophen-3-ylmethyl)aniline
PubChem CID43717961
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-nitro-N-(thiophen-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cccc(NCc2ccsc2)c1
InChIInChI=1S/C11H10N2O2S/c14-13(15)11-3-1-2-10(6-11)12-7-9-4-5-16-8-9/h1-6,8,12H,7H2
InChIKeyHZWDTHDZUZZBPY-UHFFFAOYSA-N
XLogP3.27
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 53.27
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

1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80828818
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43742266
3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
2-fluoro-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline
CID 54861617
4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline
CID 83012303
6-nitro-N-(thiophen-3-ylmethyl)quinazolin-4-amine
CID 64590260
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
CID 65245480

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 3-nitro-N-(thiophen-3-ylmethyl)aniline (CID 43717961) is 3-nitro-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 3-nitro-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 3-nitro-N-(thiophen-3-ylmethyl)aniline is O=[N+]([O-])c1cccc(NCc2ccsc2)c1.
What is the InChIKey of 3-nitro-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is HZWDTHDZUZZBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c14-13(15)11-3-1-2-10(6-11)12-7-9-4-5-16-8-9/h1-6,8,12H,7H2.
What are the key properties of 3-nitro-N-(thiophen-3-ylmethyl)aniline?
3-nitro-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 234.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 43717961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).