5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile

C13H6Cl2FN3O2 — CID 83078079

IUPAC5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile
SMILESN#Cc1cc(Nc2c(Cl)cc(F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H6Cl2FN3O2/c14-10-4-8(16)5-11(15)13(10)18-9-1-2-12(19(20)21)7(3-9)6-17/h1-5,18H
InChIKeyOXQUXPNIMYGKRP-UHFFFAOYSA-N
MW326.11 g/mol
LogP4.66
Rot. Bonds3

About 5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile

5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile (PubChem CID 83078079) has the molecular formula C13H6Cl2FN3O2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile
PubChem CID83078079
Molecular FormulaC13H6Cl2FN3O2
Molecular Weight326.11 g/mol
Exact Mass324.98
IUPAC Name5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile
SMILESN#Cc1cc(Nc2c(Cl)cc(F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H6Cl2FN3O2/c14-10-4-8(16)5-11(15)13(10)18-9-1-2-12(19(20)21)7(3-9)6-17/h1-5,18H
InChIKeyOXQUXPNIMYGKRP-UHFFFAOYSA-N
XLogP4.66
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(2-fluoroanilino)-2-nitrobenzonitrile
CID 115500875
5-(2-cyanoanilino)-2-nitrobenzonitrile
CID 115500867
5-(3-iodoanilino)-2-nitrobenzonitrile
CID 115500923
5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile
CID 115348699
5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
CID 115501336
6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile
CID 103471208
2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
5-[2-(4-fluorophenyl)sulfonylethylamino]-2-nitrobenzonitrile
CID 75523715
2-nitro-5-(3-propan-2-ylanilino)benzonitrile
CID 115500919
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
CID 115501037
2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline
CID 106494562
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile?
The IUPAC name of 5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile (CID 83078079) is 5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile is N#Cc1cc(Nc2c(Cl)cc(F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile?
The InChIKey is OXQUXPNIMYGKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FN3O2/c14-10-4-8(16)5-11(15)13(10)18-9-1-2-12(19(20)21)7(3-9)6-17/h1-5,18H.
What are the key properties of 5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile?
5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile has a molecular weight of 326.11 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile is sourced from PubChem (CID 83078079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).