N,N-diethyl-7-nitro-1-benzothiophen-3-amine

C12H14N2O2S — CID 91737306

IUPACN,N-diethyl-7-nitro-1-benzothiophen-3-amine
SMILESCCN(CC)c1csc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C12H14N2O2S/c1-3-13(4-2)11-8-17-12-9(11)6-5-7-10(12)14(15)16/h5-8H,3-4H2,1-2H3
InChIKeyKZECJUQCPDCSMF-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.66
Rot. Bonds4

About N,N-diethyl-7-nitro-1-benzothiophen-3-amine

N,N-diethyl-7-nitro-1-benzothiophen-3-amine (PubChem CID 91737306) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is N,N-diethyl-7-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN,N-diethyl-7-nitro-1-benzothiophen-3-amine
PubChem CID91737306
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC NameN,N-diethyl-7-nitro-1-benzothiophen-3-amine
SMILESCCN(CC)c1csc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C12H14N2O2S/c1-3-13(4-2)11-8-17-12-9(11)6-5-7-10(12)14(15)16/h5-8H,3-4H2,1-2H3
InChIKeyKZECJUQCPDCSMF-UHFFFAOYSA-N
XLogP3.66
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N,N-diethyl-7-nitro-1-benzothiophen-3-amine?
The IUPAC name of N,N-diethyl-7-nitro-1-benzothiophen-3-amine (CID 91737306) is N,N-diethyl-7-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for N,N-diethyl-7-nitro-1-benzothiophen-3-amine?
The canonical SMILES for N,N-diethyl-7-nitro-1-benzothiophen-3-amine is CCN(CC)c1csc2c([N+](=O)[O-])cccc12.
What is the InChIKey of N,N-diethyl-7-nitro-1-benzothiophen-3-amine?
The InChIKey is KZECJUQCPDCSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-13(4-2)11-8-17-12-9(11)6-5-7-10(12)14(15)16/h5-8H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-7-nitro-1-benzothiophen-3-amine?
N,N-diethyl-7-nitro-1-benzothiophen-3-amine has a molecular weight of 250.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-7-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 91737306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).