N,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide

C11H10N4O3S — CID 2571015

IUPACN,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide
SMILESN#CCCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H10N4O3S/c12-5-1-7-14(8-2-6-13)11(16)9-3-4-10(19-9)15(17)18/h3-4H,1-2,7-8H2
InChIKeyGVXBICFBKKEKHX-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.93
Rot. Bonds6

About N,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide

N,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide (PubChem CID 2571015) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide
PubChem CID2571015
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC NameN,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide
SMILESN#CCCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H10N4O3S/c12-5-1-7-14(8-2-6-13)11(16)9-3-4-10(19-9)15(17)18/h3-4H,1-2,7-8H2
InChIKeyGVXBICFBKKEKHX-UHFFFAOYSA-N
XLogP1.93
TPSA111.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide (CID 2571015) is N,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide is N#CCCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is GVXBICFBKKEKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c12-5-1-7-14(8-2-6-13)11(16)9-3-4-10(19-9)15(17)18/h3-4H,1-2,7-8H2.
What are the key properties of N,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide?
N,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 278.29 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 2571015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).