6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide

C14H10N4O5 — CID 24758246

IUPAC6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1ccccn1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H10N4O5/c19-14(17-16-7-9-3-1-2-4-15-9)10-5-12-13(23-8-22-12)6-11(10)18(20)21/h1-7H,8H2,(H,17,19)/b16-7+
InChIKeyANRUFRBFTIHMLB-FRKPEAEDSA-N
MW314.26 g/mol
LogP1.48
Rot. Bonds4

About 6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide

6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 24758246) has the molecular formula C14H10N4O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is 6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID24758246
Molecular FormulaC14H10N4O5
Molecular Weight314.26 g/mol
Exact Mass314.07
IUPAC Name6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1ccccn1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H10N4O5/c19-14(17-16-7-9-3-1-2-4-15-9)10-5-12-13(23-8-22-12)6-11(10)18(20)21/h1-7H,8H2,(H,17,19)/b16-7+
InChIKeyANRUFRBFTIHMLB-FRKPEAEDSA-N
XLogP1.48
TPSA115.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 24758246) is 6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C/c1ccccn1)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ANRUFRBFTIHMLB-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H10N4O5/c19-14(17-16-7-9-3-1-2-4-15-9)10-5-12-13(23-8-22-12)6-11(10)18(20)21/h1-7H,8H2,(H,17,19)/b16-7+.
What are the key properties of 6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide?
6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 314.26 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24758246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).