(R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride

C12H11ClN2O4S — CID 171228084

IUPAC(R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride
SMILESCl.N[C@@H](c1ccsc1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H10N2O4S.ClH/c13-12(7-1-2-19-5-7)8-3-10-11(18-6-17-10)4-9(8)14(15)16;/h1-5,12H,6,13H2;1H/t12-;/m0./s1
InChIKeyWRMLVNQEGIUJOZ-YDALLXLXSA-N
MW314.75 g/mol
LogP2.85
Rot. Bonds3

About (R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride

(R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride (PubChem CID 171228084) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is (R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride.

Molecular Properties

Compound Name(R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride
PubChem CID171228084
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name(R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride
SMILESCl.N[C@@H](c1ccsc1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C12H10N2O4S.ClH/c13-12(7-1-2-19-5-7)8-3-10-11(18-6-17-10)4-9(8)14(15)16;/h1-5,12H,6,13H2;1H/t12-;/m0./s1
InChIKeyWRMLVNQEGIUJOZ-YDALLXLXSA-N
XLogP2.85
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine
CID 171234793
(R)-(2-nitrophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171217826
(S)-(5-fluoro-2-nitrophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171206031
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethane-1,2-diamine;hydrochloride
CID 171228045
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
(R)-(4-methyl-3-nitrophenyl)-thiophen-3-ylmethanamine
CID 171226532
(S)-(5-nitrothiophen-3-yl)-thiophen-3-ylmethanamine;hydrochloride
CID 171236339
(1S)-1-(6-nitro-1,3-benzodioxol-5-yl)butan-1-amine
CID 171228055
(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171313772
(1R,2S)-1-amino-1-(6-nitro-1,3-benzodioxol-5-yl)butan-2-ol;hydrochloride
CID 171263579
(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
CID 171228079
(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171208481

Frequently Asked Questions

What is the IUPAC name of (R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride?
The IUPAC name of (R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride (CID 171228084) is (R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride.
What is the SMILES notation for (R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride?
The canonical SMILES for (R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride is Cl.N[C@@H](c1ccsc1)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride?
The InChIKey is WRMLVNQEGIUJOZ-YDALLXLXSA-N. The full InChI is InChI=1S/C12H10N2O4S.ClH/c13-12(7-1-2-19-5-7)8-3-10-11(18-6-17-10)4-9(8)14(15)16;/h1-5,12H,6,13H2;1H/t12-;/m0./s1.
What are the key properties of (R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride?
(R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride has a molecular weight of 314.75 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride is sourced from PubChem (CID 171228084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).