[6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid

C14H12N6O5 — CID 138560190

IUPAC[6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid
SMILESCNc1nc(Oc2cnc(C#N)cc2C)cc(NC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H12N6O5/c1-7-3-8(5-15)17-6-10(7)25-11-4-9(18-14(21)22)12(20(23)24)13(16-2)19-11/h3-4,6H,1-2H3,(H,21,22)(H2,16,18,19)
InChIKeyQELISJSMLPLVBD-UHFFFAOYSA-N
MW344.29 g/mol
LogP2.49
Rot. Bonds5

About [6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid

[6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid (PubChem CID 138560190) has the molecular formula C14H12N6O5 and a molecular weight of 344.29 g/mol. Its IUPAC name is [6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid
PubChem CID138560190
Molecular FormulaC14H12N6O5
Molecular Weight344.29 g/mol
Exact Mass344.09
IUPAC Name[6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid
SMILESCNc1nc(Oc2cnc(C#N)cc2C)cc(NC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H12N6O5/c1-7-3-8(5-15)17-6-10(7)25-11-4-9(18-14(21)22)12(20(23)24)13(16-2)19-11/h3-4,6H,1-2H3,(H,21,22)(H2,16,18,19)
InChIKeyQELISJSMLPLVBD-UHFFFAOYSA-N
XLogP2.49
TPSA163.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid?
The IUPAC name of [6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid (CID 138560190) is [6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid.
What is the SMILES notation for [6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid?
The canonical SMILES for [6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid is CNc1nc(Oc2cnc(C#N)cc2C)cc(NC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of [6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid?
The InChIKey is QELISJSMLPLVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O5/c1-7-3-8(5-15)17-6-10(7)25-11-4-9(18-14(21)22)12(20(23)24)13(16-2)19-11/h3-4,6H,1-2H3,(H,21,22)(H2,16,18,19).
What are the key properties of [6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid?
[6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid has a molecular weight of 344.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-2-(methylamino)-3-nitro-4-pyridinyl]carbamic acid is sourced from PubChem (CID 138560190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).