(1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride

C8H11ClN2O2S — CID 171216682

IUPAC(1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1csc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C8H10N2O2S.ClH/c1-2-3-7(9)6-4-8(10(11)12)13-5-6;/h2,4-5,7H,1,3,9H2;1H/t7-;/m1./s1
InChIKeyNRLSEPJOJVRYHC-OGFXRTJISA-N
MW234.71 g/mol
LogP2.65
Rot. Bonds4

About (1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride

(1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride (PubChem CID 171216682) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is (1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride
PubChem CID171216682
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC Name(1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1csc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C8H10N2O2S.ClH/c1-2-3-7(9)6-4-8(10(11)12)13-5-6;/h2,4-5,7H,1,3,9H2;1H/t7-;/m1./s1
InChIKeyNRLSEPJOJVRYHC-OGFXRTJISA-N
XLogP2.65
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride
CID 171216705
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol;hydrochloride
CID 171216718
(3S)-3-amino-3-(5-nitrothiophen-3-yl)propan-1-ol
CID 171236353
(1S)-3-fluoro-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 171236331
(1R)-4,4,4-trifluoro-1-(5-nitrothiophen-3-yl)butan-1-amine;hydrochloride
CID 171216694
(1R)-1-(5-nitrothiophen-3-yl)hexan-1-amine;hydrochloride
CID 171216686
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propanenitrile
CID 130987742
(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 131101321
1-(4-nitrophenyl)but-3-en-1-amine
CID 10821570
(2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile
CID 131128756
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518
(R)-cyclopropyl-(5-nitrothiophen-3-yl)methanamine
CID 131198377

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride (CID 171216682) is (1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1csc([N+](=O)[O-])c1.Cl.
What is the InChIKey of (1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride?
The InChIKey is NRLSEPJOJVRYHC-OGFXRTJISA-N. The full InChI is InChI=1S/C8H10N2O2S.ClH/c1-2-3-7(9)6-4-8(10(11)12)13-5-6;/h2,4-5,7H,1,3,9H2;1H/t7-;/m1./s1.
What are the key properties of (1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride?
(1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride has a molecular weight of 234.71 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171216682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).