2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide

C13H11ClN2O3S — CID 142787236

IUPAC2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide
SMILESNC(=O)C(Cl)(Cc1cccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11ClN2O3S/c14-13(12(15)17,8-11-5-2-6-20-11)9-3-1-4-10(7-9)16(18)19/h1-7H,8H2,(H2,15,17)
InChIKeyWXVOVKLPZMTCJL-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.82
Rot. Bonds5

About 2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide

2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide (PubChem CID 142787236) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide
PubChem CID142787236
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide
SMILESNC(=O)C(Cl)(Cc1cccs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11ClN2O3S/c14-13(12(15)17,8-11-5-2-6-20-11)9-3-1-4-10(7-9)16(18)19/h1-7H,8H2,(H2,15,17)
InChIKeyWXVOVKLPZMTCJL-UHFFFAOYSA-N
XLogP2.82
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide?
The IUPAC name of 2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide (CID 142787236) is 2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide?
The canonical SMILES for 2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide is NC(=O)C(Cl)(Cc1cccs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide?
The InChIKey is WXVOVKLPZMTCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c14-13(12(15)17,8-11-5-2-6-20-11)9-3-1-4-10(7-9)16(18)19/h1-7H,8H2,(H2,15,17).
What are the key properties of 2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide?
2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide has a molecular weight of 310.76 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3-nitrophenyl)-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 142787236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).