1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride

C9H14ClN3O2S — CID 119917475

IUPAC1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CCN(Cc2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C9H13N3O2S.ClH/c10-8-1-2-11(5-8)4-7-3-9(12(13)14)15-6-7;/h3,6,8H,1-2,4-5,10H2;1H
InChIKeyITVYFTCXBJGVQN-UHFFFAOYSA-N
MW263.75 g/mol
LogP1.61
Rot. Bonds3

About 1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride

1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 119917475) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is 1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID119917475
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC Name1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CCN(Cc2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C9H13N3O2S.ClH/c10-8-1-2-11(5-8)4-7-3-9(12(13)14)15-6-7;/h3,6,8H,1-2,4-5,10H2;1H
InChIKeyITVYFTCXBJGVQN-UHFFFAOYSA-N
XLogP1.61
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride (CID 119917475) is 1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride is Cl.NC1CCN(Cc2csc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is ITVYFTCXBJGVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S.ClH/c10-8-1-2-11(5-8)4-7-3-9(12(13)14)15-6-7;/h3,6,8H,1-2,4-5,10H2;1H.
What are the key properties of 1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride?
1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 263.75 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119917475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).