N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine

C10H16N4O4S — CID 12516635

IUPACN-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1sc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O4S/c1-3-12(4-2)6-5-11-10-8(13(15)16)7-9(19-10)14(17)18/h7,11H,3-6H2,1-2H3
InChIKeyURLLVOBUSGAKNG-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.32
Rot. Bonds8

About N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine

N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine (PubChem CID 12516635) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine
PubChem CID12516635
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC NameN-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1sc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H16N4O4S/c1-3-12(4-2)6-5-11-10-8(13(15)16)7-9(19-10)14(17)18/h7,11H,3-6H2,1-2H3
InChIKeyURLLVOBUSGAKNG-UHFFFAOYSA-N
XLogP2.32
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-butyl-3-methyl-5-nitrothiophen-2-amine
CID 10954913
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
5-amino-N-[2-(diethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80746263
N',N'-diethyl-N-(6-methylsulfanyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 154323816
N-ethyl-5-(ethylamino)-4-nitro-N-propylthiophene-2-sulfonamide
CID 80746350
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
CID 103721000
N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
CID 80746901
N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine (CID 12516635) is N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1sc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is URLLVOBUSGAKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-3-12(4-2)6-5-11-10-8(13(15)16)7-9(19-10)14(17)18/h7,11H,3-6H2,1-2H3.
What are the key properties of N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine?
N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 288.33 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 12516635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).