2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine

C30H22ClF9N10O6 — CID 157180030

IUPAC2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine
SMILESCOc1ccc(Nc2ncc(C(F)(F)F)cc2N)cn1.COc1ccc(Nc2ncc(C(F)(F)F)cc2[N+](=O)[O-])cn1.O=[N+]([O-])c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C12H9F3N4O3.C12H11F3N4O.C6H2ClF3N2O2/c1-22-10-3-2-8(6-16-10)18-11-9(19(20)21)4-7(5-17-11)12(13,14)15;1-20-10-3-2-8(6-17-10)19-11-9(16)4-7(5-18-11)12(13,14)15;7-5-4(12(13)14)1-3(2-11-5)6(8,9)10/h2-6H,1H3,(H,17,18);2-6H,16H2,1H3,(H,18,19);1-2H
InChIKeyAOLRSFALUXCZPB-UHFFFAOYSA-N
MW825.00 g/mol
LogP8.65
Rot. Bonds8

About 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine

2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine (PubChem CID 157180030) has the molecular formula C30H22ClF9N10O6 and a molecular weight of 825.00 g/mol. Its IUPAC name is 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine
PubChem CID157180030
Molecular FormulaC30H22ClF9N10O6
Molecular Weight825.00 g/mol
Exact Mass824.13
IUPAC Name2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine
SMILESCOc1ccc(Nc2ncc(C(F)(F)F)cc2N)cn1.COc1ccc(Nc2ncc(C(F)(F)F)cc2[N+](=O)[O-])cn1.O=[N+]([O-])c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C12H9F3N4O3.C12H11F3N4O.C6H2ClF3N2O2/c1-22-10-3-2-8(6-16-10)18-11-9(19(20)21)4-7(5-17-11)12(13,14)15;1-20-10-3-2-8(6-17-10)19-11-9(16)4-7(5-18-11)12(13,14)15;7-5-4(12(13)14)1-3(2-11-5)6(8,9)10/h2-6H,1H3,(H,17,18);2-6H,16H2,1H3,(H,18,19);1-2H
InChIKeyAOLRSFALUXCZPB-UHFFFAOYSA-N
XLogP8.65
TPSA219.27 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.00
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The IUPAC name of 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine (CID 157180030) is 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine.
What is the SMILES notation for 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The canonical SMILES for 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine is COc1ccc(Nc2ncc(C(F)(F)F)cc2N)cn1.COc1ccc(Nc2ncc(C(F)(F)F)cc2[N+](=O)[O-])cn1.O=[N+]([O-])c1cc(C(F)(F)F)cnc1Cl.
What is the InChIKey of 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
The InChIKey is AOLRSFALUXCZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O3.C12H11F3N4O.C6H2ClF3N2O2/c1-22-10-3-2-8(6-16-10)18-11-9(19(20)21)4-7(5-17-11)12(13,14)15;1-20-10-3-2-8(6-17-10)19-11-9(16)4-7(5-18-11)12(13,14)15;7-5-4(12(13)14)1-3(2-11-5)6(8,9)10/h2-6H,1H3,(H,17,18);2-6H,16H2,1H3,(H,18,19);1-2H.
What are the key properties of 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine?
2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine has a molecular weight of 825.00 g/mol, XLogP of 8.65, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine is sourced from PubChem (CID 157180030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).