1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene

C14H8Cl3NO2 — CID 125465323

IUPAC1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(/C=C/c2ccc(Cl)c(Cl)c2)ccc1Cl
InChIInChI=1S/C14H8Cl3NO2/c15-11-5-3-9(7-13(11)17)1-2-10-4-6-12(16)14(8-10)18(19)20/h1-8H/b2-1+
InChIKeyROEUWRCBXNUQSX-OWOJBTEDSA-N
MW328.58 g/mol
LogP5.73
Rot. Bonds3

About 1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene

1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene (PubChem CID 125465323) has the molecular formula C14H8Cl3NO2 and a molecular weight of 328.58 g/mol. Its IUPAC name is 1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
PubChem CID125465323
Molecular FormulaC14H8Cl3NO2
Molecular Weight328.58 g/mol
Exact Mass326.96
IUPAC Name1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(/C=C/c2ccc(Cl)c(Cl)c2)ccc1Cl
InChIInChI=1S/C14H8Cl3NO2/c15-11-5-3-9(7-13(11)17)1-2-10-4-6-12(16)14(8-10)18(19)20/h1-8H/b2-1+
InChIKeyROEUWRCBXNUQSX-OWOJBTEDSA-N
XLogP5.73
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]pyridine
CID 22285183
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
1-(4-chloro-3-nitrophenyl)-N-(3,4-dichlorophenyl)methanimine
CID 757863
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 6183542
1-chloro-4-dec-1-enyl-2-nitrobenzene
CID 139645315
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
CID 103091050
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 21213207
3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide
CID 103598941

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene?
The IUPAC name of 1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene (CID 125465323) is 1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene.
What is the SMILES notation for 1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene?
The canonical SMILES for 1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene is O=[N+]([O-])c1cc(/C=C/c2ccc(Cl)c(Cl)c2)ccc1Cl.
What is the InChIKey of 1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene?
The InChIKey is ROEUWRCBXNUQSX-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H8Cl3NO2/c15-11-5-3-9(7-13(11)17)1-2-10-4-6-12(16)14(8-10)18(19)20/h1-8H/b2-1+.
What are the key properties of 1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene?
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene has a molecular weight of 328.58 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene is sourced from PubChem (CID 125465323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).