2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene

C15H14ClNO2S — CID 115347730

IUPAC2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene
SMILESCC(C)/C(=C/c1ccc(-c2ccccc2Cl)s1)[N+](=O)[O-]
InChIInChI=1S/C15H14ClNO2S/c1-10(2)14(17(18)19)9-11-7-8-15(20-11)12-5-3-4-6-13(12)16/h3-10H,1-2H3/b14-9-
InChIKeyMTRWFRZBPWCRRQ-ZROIWOOFSA-N
MW307.80 g/mol
LogP5.34
Rot. Bonds4

About 2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene

2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene (PubChem CID 115347730) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene
PubChem CID115347730
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene
SMILESCC(C)/C(=C/c1ccc(-c2ccccc2Cl)s1)[N+](=O)[O-]
InChIInChI=1S/C15H14ClNO2S/c1-10(2)14(17(18)19)9-11-7-8-15(20-11)12-5-3-4-6-13(12)16/h3-10H,1-2H3/b14-9-
InChIKeyMTRWFRZBPWCRRQ-ZROIWOOFSA-N
XLogP5.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.34
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene?
The IUPAC name of 2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene (CID 115347730) is 2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene?
The canonical SMILES for 2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene is CC(C)/C(=C/c1ccc(-c2ccccc2Cl)s1)[N+](=O)[O-].
What is the InChIKey of 2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene?
The InChIKey is MTRWFRZBPWCRRQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-10(2)14(17(18)19)9-11-7-8-15(20-11)12-5-3-4-6-13(12)16/h3-10H,1-2H3/b14-9-.
What are the key properties of 2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene?
2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene has a molecular weight of 307.80 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[(Z)-3-methyl-2-nitrobut-1-enyl]thiophene is sourced from PubChem (CID 115347730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).