5-nitro-N-propan-2-yl-1-benzothiophen-3-amine

C11H12N2O2S — CID 121220407

IUPAC5-nitro-N-propan-2-yl-1-benzothiophen-3-amine
SMILESCC(C)Nc1csc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H12N2O2S/c1-7(2)12-10-6-16-11-4-3-8(13(14)15)5-9(10)11/h3-7,12H,1-2H3
InChIKeyUVVOARWLRNMLFM-UHFFFAOYSA-N
MW236.30 g/mol
LogP3.63
Rot. Bonds3

About 5-nitro-N-propan-2-yl-1-benzothiophen-3-amine

5-nitro-N-propan-2-yl-1-benzothiophen-3-amine (PubChem CID 121220407) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-nitro-N-propan-2-yl-1-benzothiophen-3-amine.

Molecular Properties

Compound Name5-nitro-N-propan-2-yl-1-benzothiophen-3-amine
PubChem CID121220407
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name5-nitro-N-propan-2-yl-1-benzothiophen-3-amine
SMILESCC(C)Nc1csc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H12N2O2S/c1-7(2)12-10-6-16-11-4-3-8(13(14)15)5-9(10)11/h3-7,12H,1-2H3
InChIKeyUVVOARWLRNMLFM-UHFFFAOYSA-N
XLogP3.63
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 53.63
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

3-ethoxy-5-nitro-1-benzothiophene
CID 119081996
(5-nitro-1-benzothiophen-3-yl)methanol
CID 11790454
4-(5-nitro-1-benzothiophen-3-yl)pyridine
CID 22462549
ethane;methane;2-methanimidoyl-5-nitro-N-propan-2-ylaniline;2-methylpropane
CID 177244168
3-ethoxy-6-nitro-1-benzothiophene
CID 119081992
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 43742183
2,3-difluoro-5-nitro-1-benzothiophene
CID 131059843
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
2-ethyl-5-nitro-1,2-benzothiazol-3-one
CID 21281700
[5-nitro-2-(propan-2-ylamino)phenyl]-(4-propan-2-ylphenyl)methanone
CID 11370811
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
3-bromo-5-nitro-1-benzothiophen-2-ol
CID 131030831

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-propan-2-yl-1-benzothiophen-3-amine?
The IUPAC name of 5-nitro-N-propan-2-yl-1-benzothiophen-3-amine (CID 121220407) is 5-nitro-N-propan-2-yl-1-benzothiophen-3-amine.
What is the SMILES notation for 5-nitro-N-propan-2-yl-1-benzothiophen-3-amine?
The canonical SMILES for 5-nitro-N-propan-2-yl-1-benzothiophen-3-amine is CC(C)Nc1csc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 5-nitro-N-propan-2-yl-1-benzothiophen-3-amine?
The InChIKey is UVVOARWLRNMLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7(2)12-10-6-16-11-4-3-8(13(14)15)5-9(10)11/h3-7,12H,1-2H3.
What are the key properties of 5-nitro-N-propan-2-yl-1-benzothiophen-3-amine?
5-nitro-N-propan-2-yl-1-benzothiophen-3-amine has a molecular weight of 236.30 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-propan-2-yl-1-benzothiophen-3-amine is sourced from PubChem (CID 121220407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).