1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C13H13N5O4 — CID 3429506

IUPAC1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC=CCOc1c(C=Nn2cnnc2)cc([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H13N5O4/c1-3-4-22-13-10(7-16-17-8-14-15-9-17)5-11(18(19)20)6-12(13)21-2/h3,5-9H,1,4H2,2H3
InChIKeyOOXFVCGQFHQBIW-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.64
Rot. Bonds7

About 1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine

1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 3429506) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID3429506
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESC=CCOc1c(C=Nn2cnnc2)cc([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H13N5O4/c1-3-4-22-13-10(7-16-17-8-14-15-9-17)5-11(18(19)20)6-12(13)21-2/h3,5-9H,1,4H2,2H3
InChIKeyOOXFVCGQFHQBIW-UHFFFAOYSA-N
XLogP1.64
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 3429506) is 1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine is C=CCOc1c(C=Nn2cnnc2)cc([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is OOXFVCGQFHQBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-3-4-22-13-10(7-16-17-8-14-15-9-17)5-11(18(19)20)6-12(13)21-2/h3,5-9H,1,4H2,2H3.
What are the key properties of 1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 303.28 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 3429506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).