2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene

C8H5ClFNO2 — CID 66807417

IUPAC2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H5ClFNO2/c9-7-5-6(1-2-8(7)10)3-4-11(12)13/h1-5H/b4-3+
InChIKeyDANNEVZGOHRQLQ-ONEGZZNKSA-N
MW201.58 g/mol
LogP2.73
Rot. Bonds2

About 2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene

2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene (PubChem CID 66807417) has the molecular formula C8H5ClFNO2 and a molecular weight of 201.58 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene
PubChem CID66807417
Molecular FormulaC8H5ClFNO2
Molecular Weight201.58 g/mol
Exact Mass201.00
IUPAC Name2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H5ClFNO2/c9-7-5-6(1-2-8(7)10)3-4-11(12)13/h1-5H/b4-3+
InChIKeyDANNEVZGOHRQLQ-ONEGZZNKSA-N
XLogP2.73
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.58
LogP ≤ 52.73
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'}

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Related Compounds

1,2-difluoro-4-(2-nitroethenyl)benzene
CID 66801984
1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene
CID 79015854
2-chloro-1-fluoro-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 81165656
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390
2-[2-chloro-4-(2-nitroethenyl)phenoxy]acetamide
CID 3597054
2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene
CID 20771904
1-[(4-bromophenyl)methoxy]-2-chloro-4-[(E)-2-nitroethenyl]benzene
CID 1260892
1-[(2,4-dichlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroethenyl]benzene
CID 23774722
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
4-[(Z)-2-nitroethenyl]phenol
CID 15311368
3-(2-nitroethenyl)benzaldehyde
CID 173163142
(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103090853

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene (CID 66807417) is 2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene is O=[N+]([O-])/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene?
The InChIKey is DANNEVZGOHRQLQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H5ClFNO2/c9-7-5-6(1-2-8(7)10)3-4-11(12)13/h1-5H/b4-3+.
What are the key properties of 2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene?
2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene has a molecular weight of 201.58 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 66807417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).