aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine

C22H19ClN6O4 — CID 159011390

IUPACaniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine
SMILESNc1ccccc1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1ccccc1
InChIInChI=1S/C11H9N3O2.C6H7N.C5H3ClN2O2/c15-14(16)10-7-4-8-12-11(10)13-9-5-2-1-3-6-9;7-6-4-2-1-3-5-6;6-5-4(8(9)10)2-1-3-7-5/h1-8H,(H,12,13);1-5H,7H2;1-3H
InChIKeyJSNMEGGHWXMLIA-UHFFFAOYSA-N
MW466.89 g/mol
LogP5.65
Rot. Bonds4

About aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine

aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine (PubChem CID 159011390) has the molecular formula C22H19ClN6O4 and a molecular weight of 466.89 g/mol. Its IUPAC name is aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine.

Molecular Properties

Compound Nameaniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine
PubChem CID159011390
Molecular FormulaC22H19ClN6O4
Molecular Weight466.89 g/mol
Exact Mass466.12
IUPAC Nameaniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine
SMILESNc1ccccc1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1ccccc1
InChIInChI=1S/C11H9N3O2.C6H7N.C5H3ClN2O2/c15-14(16)10-7-4-8-12-11(10)13-9-5-2-1-3-6-9;7-6-4-2-1-3-5-6;6-5-4(8(9)10)2-1-3-7-5/h1-8H,(H,12,13);1-5H,7H2;1-3H
InChIKeyJSNMEGGHWXMLIA-UHFFFAOYSA-N
XLogP5.65
TPSA150.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.89
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine?
The IUPAC name of aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine (CID 159011390) is aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine.
What is the SMILES notation for aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine?
The canonical SMILES for aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine is Nc1ccccc1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Nc1ccccc1.
What is the InChIKey of aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine?
The InChIKey is JSNMEGGHWXMLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2.C6H7N.C5H3ClN2O2/c15-14(16)10-7-4-8-12-11(10)13-9-5-2-1-3-6-9;7-6-4-2-1-3-5-6;6-5-4(8(9)10)2-1-3-7-5/h1-8H,(H,12,13);1-5H,7H2;1-3H.
What are the key properties of aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine?
aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine has a molecular weight of 466.89 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-chloro-3-nitropyridine;3-nitro-N-phenylpyridin-2-amine is sourced from PubChem (CID 159011390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).