5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine

C17H14N6O5 — CID 21208970

IUPAC5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N/N=C/C2C=CC(Oc3ccc([N+](=O)[O-])cn3)=CC2)nc1
InChIInChI=1S/C17H14N6O5/c24-22(25)13-3-7-16(18-10-13)21-20-9-12-1-5-15(6-2-12)28-17-8-4-14(11-19-17)23(26)27/h1,3-12H,2H2,(H,18,21)/b20-9+
InChIKeyXSDAFAVAYZUAOJ-AWQFTUOYSA-N
MW382.34 g/mol
LogP3.23
Rot. Bonds7

About 5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine

5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine (PubChem CID 21208970) has the molecular formula C17H14N6O5 and a molecular weight of 382.34 g/mol. Its IUPAC name is 5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine
PubChem CID21208970
Molecular FormulaC17H14N6O5
Molecular Weight382.34 g/mol
Exact Mass382.10
IUPAC Name5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine
SMILESO=[N+]([O-])c1ccc(N/N=C/C2C=CC(Oc3ccc([N+](=O)[O-])cn3)=CC2)nc1
InChIInChI=1S/C17H14N6O5/c24-22(25)13-3-7-16(18-10-13)21-20-9-12-1-5-15(6-2-12)28-17-8-4-14(11-19-17)23(26)27/h1,3-12H,2H2,(H,18,21)/b20-9+
InChIKeyXSDAFAVAYZUAOJ-AWQFTUOYSA-N
XLogP3.23
TPSA145.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine?
The IUPAC name of 5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine (CID 21208970) is 5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine.
What is the SMILES notation for 5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine?
The canonical SMILES for 5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine is O=[N+]([O-])c1ccc(N/N=C/C2C=CC(Oc3ccc([N+](=O)[O-])cn3)=CC2)nc1.
What is the InChIKey of 5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine?
The InChIKey is XSDAFAVAYZUAOJ-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H14N6O5/c24-22(25)13-3-7-16(18-10-13)21-20-9-12-1-5-15(6-2-12)28-17-8-4-14(11-19-17)23(26)27/h1,3-12H,2H2,(H,18,21)/b20-9+.
What are the key properties of 5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine?
5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine has a molecular weight of 382.34 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(E)-[4-[(5-nitro-2-pyridinyl)oxy]cyclohexa-2,4-dien-1-yl]methylideneamino]pyridin-2-amine is sourced from PubChem (CID 21208970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).