2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C16H12F3N5O6 — CID 22391933

IUPAC2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1cc([N+](=O)[O-])cc2c1Oc1nc(N)c(C#N)c(N)c1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H11N5O4.C2HF3O2/c1-22-10-4-7(19(20)21)2-6-3-8-11(16)9(5-15)13(17)18-14(8)23-12(6)10;3-2(4,5)1(6)7/h2,4H,3H2,1H3,(H4,16,17,18);(H,6,7)
InChIKeyNVLNJBXWQCZTKV-UHFFFAOYSA-N
MW427.30 g/mol
LogP2.36
Rot. Bonds2

About 2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 22391933) has the molecular formula C16H12F3N5O6 and a molecular weight of 427.30 g/mol. Its IUPAC name is 2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID22391933
Molecular FormulaC16H12F3N5O6
Molecular Weight427.30 g/mol
Exact Mass427.07
IUPAC Name2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1cc([N+](=O)[O-])cc2c1Oc1nc(N)c(C#N)c(N)c1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H11N5O4.C2HF3O2/c1-22-10-4-7(19(20)21)2-6-3-8-11(16)9(5-15)13(17)18-14(8)23-12(6)10;3-2(4,5)1(6)7/h2,4H,3H2,1H3,(H4,16,17,18);(H,6,7)
InChIKeyNVLNJBXWQCZTKV-UHFFFAOYSA-N
XLogP2.36
TPSA187.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 22391933) is 2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is COc1cc([N+](=O)[O-])cc2c1Oc1nc(N)c(C#N)c(N)c1C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is NVLNJBXWQCZTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4.C2HF3O2/c1-22-10-4-7(19(20)21)2-6-3-8-11(16)9(5-15)13(17)18-14(8)23-12(6)10;3-2(4,5)1(6)7/h2,4H,3H2,1H3,(H4,16,17,18);(H,6,7).
What are the key properties of 2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 427.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22391933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).