5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide

C14H11BrN4O5 — CID 3575283

IUPAC5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(C=NNC(=O)c2cncc(Br)c2)c1O
InChIInChI=1S/C14H11BrN4O5/c1-24-12-4-11(19(22)23)3-8(13(12)20)6-17-18-14(21)9-2-10(15)7-16-5-9/h2-7,20H,1H3,(H,18,21)
InChIKeyDJSNSDAGFGXYJR-UHFFFAOYSA-N
MW395.17 g/mol
LogP2.23
Rot. Bonds5

About 5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide

5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 3575283) has the molecular formula C14H11BrN4O5 and a molecular weight of 395.17 g/mol. Its IUPAC name is 5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID3575283
Molecular FormulaC14H11BrN4O5
Molecular Weight395.17 g/mol
Exact Mass393.99
IUPAC Name5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(C=NNC(=O)c2cncc(Br)c2)c1O
InChIInChI=1S/C14H11BrN4O5/c1-24-12-4-11(19(22)23)3-8(13(12)20)6-17-18-14(21)9-2-10(15)7-16-5-9/h2-7,20H,1H3,(H,18,21)
InChIKeyDJSNSDAGFGXYJR-UHFFFAOYSA-N
XLogP2.23
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide (CID 3575283) is 5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide is COc1cc([N+](=O)[O-])cc(C=NNC(=O)c2cncc(Br)c2)c1O.
What is the InChIKey of 5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is DJSNSDAGFGXYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O5/c1-24-12-4-11(19(22)23)3-8(13(12)20)6-17-18-14(21)9-2-10(15)7-16-5-9/h2-7,20H,1H3,(H,18,21).
What are the key properties of 5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide?
5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 395.17 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 3575283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).