1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene

C17H15Cl2NO2 — CID 22269714

IUPAC1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene
SMILESO=[N+]([O-])c1ccc(CCC/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H15Cl2NO2/c18-16-11-8-14(12-17(16)19)5-3-1-2-4-13-6-9-15(10-7-13)20(21)22/h3,5-12H,1-2,4H2/b5-3+
InChIKeyKLTCCXMQACGMEN-HWKANZROSA-N
MW336.22 g/mol
LogP5.94
Rot. Bonds6

About 1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene

1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene (PubChem CID 22269714) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is 1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene
PubChem CID22269714
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Name1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene
SMILESO=[N+]([O-])c1ccc(CCC/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H15Cl2NO2/c18-16-11-8-14(12-17(16)19)5-3-1-2-4-13-6-9-15(10-7-13)20(21)22/h3,5-12H,1-2,4H2/b5-3+
InChIKeyKLTCCXMQACGMEN-HWKANZROSA-N
XLogP5.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.22
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene?
The IUPAC name of 1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene (CID 22269714) is 1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene.
What is the SMILES notation for 1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene?
The canonical SMILES for 1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene is O=[N+]([O-])c1ccc(CCC/C=C/c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene?
The InChIKey is KLTCCXMQACGMEN-HWKANZROSA-N. The full InChI is InChI=1S/C17H15Cl2NO2/c18-16-11-8-14(12-17(16)19)5-3-1-2-4-13-6-9-15(10-7-13)20(21)22/h3,5-12H,1-2,4H2/b5-3+.
What are the key properties of 1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene?
1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene has a molecular weight of 336.22 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-[(E)-5-(4-nitrophenyl)pent-1-enyl]benzene is sourced from PubChem (CID 22269714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).