3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene

C7H6ClNO2S — CID 59475098

IUPAC3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene
SMILESC/C(=C\c1sccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO2S/c1-5(9(10)11)4-7-6(8)2-3-12-7/h2-4H,1H3/b5-4+
InChIKeyIWKPCOXPFLLKPV-SNAWJCMRSA-N
MW203.65 g/mol
LogP3.04
Rot. Bonds2

About 3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene

3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene (PubChem CID 59475098) has the molecular formula C7H6ClNO2S and a molecular weight of 203.65 g/mol. Its IUPAC name is 3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene.

Molecular Properties

Compound Name3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene
PubChem CID59475098
Molecular FormulaC7H6ClNO2S
Molecular Weight203.65 g/mol
Exact Mass202.98
IUPAC Name3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene
SMILESC/C(=C\c1sccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO2S/c1-5(9(10)11)4-7-6(8)2-3-12-7/h2-4H,1H3/b5-4+
InChIKeyIWKPCOXPFLLKPV-SNAWJCMRSA-N
XLogP3.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.65
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(2-Nitroprop-1-en-1-yl)thiophene
CID 1550853
2-(2-Nitro-1-propen-1-yl)thiophene
CID 238234
Thiophene, 2-(2-nitro-1-propenyl)-, (Z)-
CID 708806
2-[(Z)-2-chloro-2-nitroethenyl]thiophene
CID 14971167
1-Cyano-1-nitro-2-(2-thienyl)ethene
CID 4349985
2-Nitro-3-(2-thienyl)acrylonitrile
CID 6076481
2-[(1E)-4,4-bis(methylsulfanyl)-2-nitrobuta-1,3-dienyl]thiophene
CID 11425798
Thienylnitropropylene
CID 129788162
(2Z,4E)-2-Nitro-5-(thiophen-2-yl)penta-2,4-diene-nitrile
CID 138454377
2-Chloro-5-(2-nitrovinyl)thiophene
CID 818880
2-chloro-5-[(E)-2-nitroethenyl]thiophene
CID 818881
4-Chloro-2-(2-nitroethenyl)thiophene
CID 13558373

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene?
The IUPAC name of 3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene (CID 59475098) is 3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene.
What is the SMILES notation for 3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene?
The canonical SMILES for 3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene is C/C(=C\c1sccc1Cl)[N+](=O)[O-].
What is the InChIKey of 3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene?
The InChIKey is IWKPCOXPFLLKPV-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H6ClNO2S/c1-5(9(10)11)4-7-6(8)2-3-12-7/h2-4H,1H3/b5-4+.
What are the key properties of 3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene?
3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene has a molecular weight of 203.65 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(E)-2-nitroprop-1-enyl]thiophene is sourced from PubChem (CID 59475098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).