N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide

C8H7ClN2O3S — CID 115636478

IUPACN-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide
SMILESC=C(Cl)CNC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C8H7ClN2O3S/c1-5(9)4-10-8(12)6-2-3-7(15-6)11(13)14/h2-3H,1,4H2,(H,10,12)
InChIKeyKLVGQARZHHJBEU-UHFFFAOYSA-N
MW246.67 g/mol
LogP2.14
Rot. Bonds4

About N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide

N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide (PubChem CID 115636478) has the molecular formula C8H7ClN2O3S and a molecular weight of 246.67 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide
PubChem CID115636478
Molecular FormulaC8H7ClN2O3S
Molecular Weight246.67 g/mol
Exact Mass245.99
IUPAC NameN-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide
SMILESC=C(Cl)CNC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C8H7ClN2O3S/c1-5(9)4-10-8(12)6-2-3-7(15-6)11(13)14/h2-3H,1,4H2,(H,10,12)
InChIKeyKLVGQARZHHJBEU-UHFFFAOYSA-N
XLogP2.14
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 52.14
H-Bond Donors ≤ 51
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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Related Compounds

5-nitro-N-phenacylthiophene-2-carboxamide
CID 106737184
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate
CID 26878197
N-[[4-(aminomethyl)phenyl]methyl]-5-nitrothiophene-2-carboxamide
CID 81090025
5-nitro-N-pent-4-ynylthiophene-2-carboxamide
CID 103709022
N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
CID 103899714
N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
CID 106145018
N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide
CID 106132688
N-[(3-methylthiophen-2-yl)methyl]-5-nitrothiophene-2-carboxamide
CID 32986599
N-(2-bromo-3-ethylpentyl)-5-nitrothiophene-2-carboxamide
CID 106288052
2-ethyl-2-[[(5-nitrothiophene-2-carbonyl)amino]methyl]butanoic acid
CID 115429625
N'-(5-bromothiophene-2-carbonyl)-5-nitrothiophene-2-carbohydrazide
CID 26662499

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide (CID 115636478) is N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide is C=C(Cl)CNC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is KLVGQARZHHJBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O3S/c1-5(9)4-10-8(12)6-2-3-7(15-6)11(13)14/h2-3H,1,4H2,(H,10,12).
What are the key properties of N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide?
N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 246.67 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 115636478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).