N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine

C12H20N2O2S — CID 54921056

IUPACN-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H20N2O2S/c1-3-4-5-6-10(2)13-8-11-7-12(14(15)16)17-9-11/h7,9-10,13H,3-6,8H2,1-2H3
InChIKeyHMRGNNGKDWWPMA-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.71
Rot. Bonds8

About N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine

N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine (PubChem CID 54921056) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine
PubChem CID54921056
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H20N2O2S/c1-3-4-5-6-10(2)13-8-11-7-12(14(15)16)17-9-11/h7,9-10,13H,3-6,8H2,1-2H3
InChIKeyHMRGNNGKDWWPMA-UHFFFAOYSA-N
XLogP3.71
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine (CID 54921056) is N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine is CCCCCC(C)NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine?
The InChIKey is HMRGNNGKDWWPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-4-5-6-10(2)13-8-11-7-12(14(15)16)17-9-11/h7,9-10,13H,3-6,8H2,1-2H3.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine?
N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine has a molecular weight of 256.37 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]heptan-2-amine is sourced from PubChem (CID 54921056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).