6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile

C12H6ClFN4O2 — CID 103471208

IUPAC6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(Nc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H6ClFN4O2/c13-8-5-7(1-2-9(8)14)16-12-4-3-11(18(19)20)10(6-15)17-12/h1-5H,(H,16,17)
InChIKeySWCRHGKONNUNQG-UHFFFAOYSA-N
MW292.66 g/mol
LogP3.40
Rot. Bonds3

About 6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile

6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile (PubChem CID 103471208) has the molecular formula C12H6ClFN4O2 and a molecular weight of 292.66 g/mol. Its IUPAC name is 6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile
PubChem CID103471208
Molecular FormulaC12H6ClFN4O2
Molecular Weight292.66 g/mol
Exact Mass292.02
IUPAC Name6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(Nc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H6ClFN4O2/c13-8-5-7(1-2-9(8)14)16-12-4-3-11(18(19)20)10(6-15)17-12/h1-5H,(H,16,17)
InChIKeySWCRHGKONNUNQG-UHFFFAOYSA-N
XLogP3.40
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.66
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chloro-4-fluoroanilino)pyridazine-3-carbonitrile
CID 163350395
6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471499
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
6-[1-(4-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471463
6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471399
2-(3-chloro-4-fluoroanilino)-6-nitro-1,8-naphthyridine-3-carbonitrile
CID 22629123
5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile
CID 83078079
4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline
CID 66110072
2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde
CID 78907019
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 7969568
6-[1-(2-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471461

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile (CID 103471208) is 6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile is N#Cc1nc(Nc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile?
The InChIKey is SWCRHGKONNUNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN4O2/c13-8-5-7(1-2-9(8)14)16-12-4-3-11(18(19)20)10(6-15)17-12/h1-5H,(H,16,17).
What are the key properties of 6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile?
6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile has a molecular weight of 292.66 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103471208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).