4-nitrothiophene-2-carbonitrile

C5H2N2O2S — CID 819044

IUPAC4-nitrothiophene-2-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cs1
InChIInChI=1S/C5H2N2O2S/c6-2-5-1-4(3-10-5)7(8)9/h1,3H
InChIKeyGXABDNAYUIKCPQ-UHFFFAOYSA-N
MW154.15 g/mol
LogP1.53
Rot. Bonds1

About 4-nitrothiophene-2-carbonitrile

4-nitrothiophene-2-carbonitrile (PubChem CID 819044) has the molecular formula C5H2N2O2S and a molecular weight of 154.15 g/mol. Its IUPAC name is 4-nitrothiophene-2-carbonitrile.

Molecular Properties

Compound Name4-nitrothiophene-2-carbonitrile
PubChem CID819044
Molecular FormulaC5H2N2O2S
Molecular Weight154.15 g/mol
Exact Mass153.98
IUPAC Name4-nitrothiophene-2-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cs1
InChIInChI=1S/C5H2N2O2S/c6-2-5-1-4(3-10-5)7(8)9/h1,3H
InChIKeyGXABDNAYUIKCPQ-UHFFFAOYSA-N
XLogP1.53
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.15
LogP ≤ 51.53
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 4-nitrothiophene-2-carbonitrile?
The IUPAC name of 4-nitrothiophene-2-carbonitrile (CID 819044) is 4-nitrothiophene-2-carbonitrile.
What is the SMILES notation for 4-nitrothiophene-2-carbonitrile?
The canonical SMILES for 4-nitrothiophene-2-carbonitrile is N#Cc1cc([N+](=O)[O-])cs1.
What is the InChIKey of 4-nitrothiophene-2-carbonitrile?
The InChIKey is GXABDNAYUIKCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O2S/c6-2-5-1-4(3-10-5)7(8)9/h1,3H.
What are the key properties of 4-nitrothiophene-2-carbonitrile?
4-nitrothiophene-2-carbonitrile has a molecular weight of 154.15 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrothiophene-2-carbonitrile is sourced from PubChem (CID 819044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).