N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide

C14H10N4O5 — CID 872003

IUPACN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
SMILESO=C(NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccn1
InChIInChI=1S/C14H10N4O5/c19-14(10-3-1-2-4-15-10)17-16-7-9-5-12-13(23-8-22-12)6-11(9)18(20)21/h1-7H,8H2,(H,17,19)
InChIKeyDSMGIKJNQWEQFF-UHFFFAOYSA-N
MW314.26 g/mol
LogP1.48
Rot. Bonds4

About N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide

N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide (PubChem CID 872003) has the molecular formula C14H10N4O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
PubChem CID872003
Molecular FormulaC14H10N4O5
Molecular Weight314.26 g/mol
Exact Mass314.07
IUPAC NameN-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
SMILESO=C(NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccn1
InChIInChI=1S/C14H10N4O5/c19-14(10-3-1-2-4-15-10)17-16-7-9-5-12-13(23-8-22-12)6-11(9)18(20)21/h1-7H,8H2,(H,17,19)
InChIKeyDSMGIKJNQWEQFF-UHFFFAOYSA-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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Related Compounds

2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]pyridine-2-carboxamide
CID 3707808
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5404816
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
CID 759290
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022966
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide?
The IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide (CID 872003) is N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide?
The canonical SMILES for N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide is O=C(NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccn1.
What is the InChIKey of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide?
The InChIKey is DSMGIKJNQWEQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5/c19-14(10-3-1-2-4-15-10)17-16-7-9-5-12-13(23-8-22-12)6-11(9)18(20)21/h1-7H,8H2,(H,17,19).
What are the key properties of N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide?
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-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 N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 872003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).