4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile

C8H6N2O3S — CID 60811033

IUPAC4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O3S/c9-3-1-2-7(11)6-4-8(10(12)13)14-5-6/h4-5H,1-2H2
InChIKeyUWZVWXAYVWANNM-UHFFFAOYSA-N
MW210.21 g/mol
LogP2.14
Rot. Bonds4

About 4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile

4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile (PubChem CID 60811033) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile
PubChem CID60811033
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile
SMILESN#CCCC(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O3S/c9-3-1-2-7(11)6-4-8(10(12)13)14-5-6/h4-5H,1-2H2
InChIKeyUWZVWXAYVWANNM-UHFFFAOYSA-N
XLogP2.14
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 52.14
H-Bond Donors ≤ 50
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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Related Compounds

5-nitrothiophene-3-carboxylate
CID 6975462
5-[oxido(oxo)(15N)(15N)azaniumyl]thiophene-3-carboxamide
CID 10535215
3-(5-nitrothiophene-3-carbonyl)cyclohexan-1-one
CID 79625627
(3R)-3-amino-3-(5-nitrothiophen-3-yl)propanenitrile
CID 130987742
carbamoyl 5-nitrothiophene-3-carboxylate
CID 175003959
(2S)-2-amino-2-(5-nitrothiophen-3-yl)acetonitrile
CID 131128756
[(E)-[amino-(5-nitrothiophen-3-yl)methylidene]amino] acetate
CID 6376050
5-nitrothiophene-3-sulfinic acid
CID 165455784
2-(5-nitrothiophen-3-yl)acetic acid
CID 58913445
N-[2-(methylamino)propyl]-5-nitrothiophene-3-carboxamide
CID 120827836
5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
CID 23959647
N-(1-amino-2,3-dimethylbutan-2-yl)-5-nitrothiophene-3-carboxamide
CID 81487252

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile?
The IUPAC name of 4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile (CID 60811033) is 4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile.
What is the SMILES notation for 4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile?
The canonical SMILES for 4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile is N#CCCC(=O)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile?
The InChIKey is UWZVWXAYVWANNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c9-3-1-2-7(11)6-4-8(10(12)13)14-5-6/h4-5H,1-2H2.
What are the key properties of 4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile?
4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile has a molecular weight of 210.21 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitrothiophen-3-yl)-4-oxobutanenitrile is sourced from PubChem (CID 60811033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).