2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile

C12H6ClFN4O2 — CID 82015863

IUPAC2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H6ClFN4O2/c13-11-4-3-10(18(19)20)12(17-11)16-9-2-1-8(14)5-7(9)6-15/h1-5H,(H,16,17)
InChIKeyKHFAOPQNLHHRPX-UHFFFAOYSA-N
MW292.66 g/mol
LogP3.40
Rot. Bonds3

About 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile

2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile (PubChem CID 82015863) has the molecular formula C12H6ClFN4O2 and a molecular weight of 292.66 g/mol. Its IUPAC name is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile
PubChem CID82015863
Molecular FormulaC12H6ClFN4O2
Molecular Weight292.66 g/mol
Exact Mass292.02
IUPAC Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H6ClFN4O2/c13-11-4-3-10(18(19)20)12(17-11)16-9-2-1-8(14)5-7(9)6-15/h1-5H,(H,16,17)
InChIKeyKHFAOPQNLHHRPX-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(2,5-difluorophenyl)-3-nitropyridin-2-amine
CID 43330260
4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile
CID 107800069
2-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82713499
2-(6-chloro-3-nitro-2-pyridinyl)-1,1-dimethylhydrazine
CID 83020190
6-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitropyridin-2-amine
CID 43330241
2-N-(2-chloro-5-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107531868
2-[(2,5-dichloropyrimidin-4-yl)amino]-5-fluorobenzonitrile
CID 82016257
6-chloro-N-(5-fluoro-2-nitrophenyl)pyridin-3-amine
CID 86680902
N-(3-bromo-4-fluorophenyl)-6-chloro-3-nitropyridin-2-amine
CID 113452360
6-chloro-N-(4-chlorophenyl)-3-nitropyridin-2-amine
CID 43330290
4-chloro-2-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]benzonitrile
CID 80908944
2,6-dichloro-N-(5-fluoro-2-nitrophenyl)pyridine-3-carboxamide
CID 106994147

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile (CID 82015863) is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Nc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile?
The InChIKey is KHFAOPQNLHHRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN4O2/c13-11-4-3-10(18(19)20)12(17-11)16-9-2-1-8(14)5-7(9)6-15/h1-5H,(H,16,17).
What are the key properties of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile?
2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile 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 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 82015863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).