N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide

C13H10N4O5 — CID 176513786

IUPACN-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C13H10N4O5/c18-11-5-8(4-10(12(11)19)17(21)22)6-15-16-13(20)9-2-1-3-14-7-9/h1-7,18-19H,(H,16,20)/b15-6+
InChIKeyXHGAKEXESYUEPJ-GIDUJCDVSA-N
MW302.25 g/mol
LogP1.16
Rot. Bonds4

About N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide

N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 176513786) has the molecular formula C13H10N4O5 and a molecular weight of 302.25 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID176513786
Molecular FormulaC13H10N4O5
Molecular Weight302.25 g/mol
Exact Mass302.07
IUPAC NameN-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C13H10N4O5/c18-11-5-8(4-10(12(11)19)17(21)22)6-15-16-13(20)9-2-1-3-14-7-9/h1-7,18-19H,(H,16,20)/b15-6+
InChIKeyXHGAKEXESYUEPJ-GIDUJCDVSA-N
XLogP1.16
TPSA137.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide (CID 176513786) is N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide is O=C(N/N=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1cccnc1.
What is the InChIKey of N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is XHGAKEXESYUEPJ-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H10N4O5/c18-11-5-8(4-10(12(11)19)17(21)22)6-15-16-13(20)9-2-1-3-14-7-9/h1-7,18-19H,(H,16,20)/b15-6+.
What are the key properties of N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide?
N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 302.25 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 176513786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).