2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine

C27H20Cl2N8O6 — CID 159704997

IUPAC2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine
SMILESNc1nc(-c2ccccc2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(-c2ccccc2)nc1Cl
InChIInChI=1S/C11H7ClN2O2.C11H9N3O2.C5H4ClN3O2/c2*12-11-10(14(15)16)7-6-9(13-11)8-4-2-1-3-5-8;6-4-2-1-3(9(10)11)5(7)8-4/h1-7H;1-7H,(H2,12,13);1-2H,(H2,7,8)
InChIKeyMYCFOKJPYKTOIB-UHFFFAOYSA-N
MW623.41 g/mol
LogP6.77
Rot. Bonds5

About 2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine

2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine (PubChem CID 159704997) has the molecular formula C27H20Cl2N8O6 and a molecular weight of 623.41 g/mol. Its IUPAC name is 2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine.

Molecular Properties

Compound Name2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine
PubChem CID159704997
Molecular FormulaC27H20Cl2N8O6
Molecular Weight623.41 g/mol
Exact Mass622.09
IUPAC Name2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine
SMILESNc1nc(-c2ccccc2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(-c2ccccc2)nc1Cl
InChIInChI=1S/C11H7ClN2O2.C11H9N3O2.C5H4ClN3O2/c2*12-11-10(14(15)16)7-6-9(13-11)8-4-2-1-3-5-8;6-4-2-1-3(9(10)11)5(7)8-4/h1-7H;1-7H,(H2,12,13);1-2H,(H2,7,8)
InChIKeyMYCFOKJPYKTOIB-UHFFFAOYSA-N
XLogP6.77
TPSA220.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.41
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine?
The IUPAC name of 2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine (CID 159704997) is 2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine.
What is the SMILES notation for 2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine?
The canonical SMILES for 2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine is Nc1nc(-c2ccccc2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=[N+]([O-])c1ccc(-c2ccccc2)nc1Cl.
What is the InChIKey of 2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine?
The InChIKey is MYCFOKJPYKTOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2.C11H9N3O2.C5H4ClN3O2/c2*12-11-10(14(15)16)7-6-9(13-11)8-4-2-1-3-5-8;6-4-2-1-3(9(10)11)5(7)8-4/h1-7H;1-7H,(H2,12,13);1-2H,(H2,7,8).
What are the key properties of 2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine?
2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine has a molecular weight of 623.41 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-6-phenylpyridine;6-chloro-3-nitropyridin-2-amine;3-nitro-6-phenylpyridin-2-amine is sourced from PubChem (CID 159704997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).