6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile

C14H9ClFN3O2 — CID 59218668

IUPAC6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile
SMILESCNc1c([N+](=O)[O-])ccc(-c2cc(F)ccc2Cl)c1C#N
InChIInChI=1S/C14H9ClFN3O2/c1-18-14-11(7-17)9(3-5-13(14)19(20)21)10-6-8(16)2-4-12(10)15/h2-6,18H,1H3
InChIKeyBUJNEBRQYWMFGG-UHFFFAOYSA-N
MW305.70 g/mol
LogP3.97
Rot. Bonds3

About 6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile

6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile (PubChem CID 59218668) has the molecular formula C14H9ClFN3O2 and a molecular weight of 305.70 g/mol. Its IUPAC name is 6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile
PubChem CID59218668
Molecular FormulaC14H9ClFN3O2
Molecular Weight305.70 g/mol
Exact Mass305.04
IUPAC Name6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile
SMILESCNc1c([N+](=O)[O-])ccc(-c2cc(F)ccc2Cl)c1C#N
InChIInChI=1S/C14H9ClFN3O2/c1-18-14-11(7-17)9(3-5-13(14)19(20)21)10-6-8(16)2-4-12(10)15/h2-6,18H,1H3
InChIKeyBUJNEBRQYWMFGG-UHFFFAOYSA-N
XLogP3.97
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 53.97
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

6-(2-methoxyphenyl)-2-(methylamino)-3-nitrobenzonitrile
CID 59218653
1-chloro-4-fluoro-2-(2-nitrophenyl)benzene
CID 142744710
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
CID 134630100
2-(methylamino)-6-(2-methyl-3-oxobutan-2-yl)-3-nitrobenzonitrile
CID 23515039
4-(2-chloro-5-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587175
6-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131489420
5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile
CID 83078079
2-N-(2-chloro-5-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107531868
3,5-dichloro-6-(5-fluoro-2-nitrophenoxy)-N-methylpyridin-2-amine
CID 102760813
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
4-(2-chloro-5-fluorophenyl)-2-nitrobenzaldehyde
CID 176730068
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile?
The IUPAC name of 6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile (CID 59218668) is 6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile.
What is the SMILES notation for 6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile?
The canonical SMILES for 6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile is CNc1c([N+](=O)[O-])ccc(-c2cc(F)ccc2Cl)c1C#N.
What is the InChIKey of 6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile?
The InChIKey is BUJNEBRQYWMFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O2/c1-18-14-11(7-17)9(3-5-13(14)19(20)21)10-6-8(16)2-4-12(10)15/h2-6,18H,1H3.
What are the key properties of 6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile?
6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile has a molecular weight of 305.70 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluorophenyl)-2-(methylamino)-3-nitrobenzonitrile is sourced from PubChem (CID 59218668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).