(1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride

C9H13ClN2O2S — CID 171216705

IUPAC(1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@@H](N)c1csc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C9H12N2O2S.ClH/c1-2-3-4-8(10)7-5-9(11(12)13)14-6-7;/h2,5-6,8H,1,3-4,10H2;1H/t8-;/m1./s1
InChIKeyLRNLASKAFCSFDA-DDWIOCJRSA-N
MW248.73 g/mol
LogP3.04
Rot. Bonds5

About (1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride

(1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride (PubChem CID 171216705) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is (1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride
PubChem CID171216705
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name(1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@@H](N)c1csc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C9H12N2O2S.ClH/c1-2-3-4-8(10)7-5-9(11(12)13)14-6-7;/h2,5-6,8H,1,3-4,10H2;1H/t8-;/m1./s1
InChIKeyLRNLASKAFCSFDA-DDWIOCJRSA-N
XLogP3.04
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 53.04
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'}

Analyze (1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(5-nitrothiophen-3-yl)but-3-en-1-amine;hydrochloride
CID 171216682
(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
(1R)-1-(4-methyl-3-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171206960
(1S)-2,2-dimethyl-1-(5-nitrothiophen-3-yl)propan-1-amine
CID 131101321
(2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile
CID 131128756
(R)-cyclopropyl-(5-nitrothiophen-3-yl)methanamine
CID 131198377
(S)-(5-nitrothiophen-3-yl)-thiophen-3-ylmethanamine;hydrochloride
CID 171236339

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride (CID 171216705) is (1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride is C=CCC[C@@H](N)c1csc([N+](=O)[O-])c1.Cl.
What is the InChIKey of (1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride?
The InChIKey is LRNLASKAFCSFDA-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H12N2O2S.ClH/c1-2-3-4-8(10)7-5-9(11(12)13)14-6-7;/h2,5-6,8H,1,3-4,10H2;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride?
(1R)-1-(5-nitrothiophen-3-yl)pent-4-en-1-amine;hydrochloride has a molecular weight of 248.73 g/mol, XLogP of 3.04, 5 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)pent-4-en-1-amine;hydrochloride is sourced from PubChem (CID 171216705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).