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

C14H8Cl3N5O5 — CID 46803887

IUPAC4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
SMILESNc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1Cl
InChIInChI=1S/C14H8Cl3N5O5/c15-9-11(18)10(16)13(17)20-12(9)14(23)21-19-3-5-1-7-8(27-4-26-7)2-6(5)22(24)25/h1-3H,4H2,(H2,18,20)(H,21,23)/b19-3+
InChIKeyHIRZRYWMWSWVSV-QBROUFQSSA-N
MW432.61 g/mol
LogP3.02
Rot. Bonds4

About 4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide

4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide (PubChem CID 46803887) has the molecular formula C14H8Cl3N5O5 and a molecular weight of 432.61 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
PubChem CID46803887
Molecular FormulaC14H8Cl3N5O5
Molecular Weight432.61 g/mol
Exact Mass430.96
IUPAC Name4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
SMILESNc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1Cl
InChIInChI=1S/C14H8Cl3N5O5/c15-9-11(18)10(16)13(17)20-12(9)14(23)21-19-3-5-1-7-8(27-4-26-7)2-6(5)22(24)25/h1-3H,4H2,(H2,18,20)(H,21,23)/b19-3+
InChIKeyHIRZRYWMWSWVSV-QBROUFQSSA-N
XLogP3.02
TPSA141.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022966
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5404816
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
CID 6004771
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
CID 3843144

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide (CID 46803887) is 4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide is Nc1c(Cl)c(Cl)nc(C(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1Cl.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide?
The InChIKey is HIRZRYWMWSWVSV-QBROUFQSSA-N. The full InChI is InChI=1S/C14H8Cl3N5O5/c15-9-11(18)10(16)13(17)20-12(9)14(23)21-19-3-5-1-7-8(27-4-26-7)2-6(5)22(24)25/h1-3H,4H2,(H2,18,20)(H,21,23)/b19-3+.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide has a molecular weight of 432.61 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 46803887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).