N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide

C14H10BrN3O3 — CID 5367261

IUPACN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1Br)OCO2)c1ccncc1
InChIInChI=1S/C14H10BrN3O3/c15-11-6-13-12(20-8-21-13)5-10(11)7-17-18-14(19)9-1-3-16-4-2-9/h1-7H,8H2,(H,18,19)/b17-7-
InChIKeyPJRSNUXVUUKTEJ-IDUWFGFVSA-N
MW348.16 g/mol
LogP2.34
Rot. Bonds3

About N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide

N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide (PubChem CID 5367261) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
PubChem CID5367261
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC NameN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1Br)OCO2)c1ccncc1
InChIInChI=1S/C14H10BrN3O3/c15-11-6-13-12(20-8-21-13)5-10(11)7-17-18-14(19)9-1-3-16-4-2-9/h1-7H,8H2,(H,18,19)/b17-7-
InChIKeyPJRSNUXVUUKTEJ-IDUWFGFVSA-N
XLogP2.34
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
N-[(E)-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylideneamino]pyridine-4-carboxamide
CID 135651698
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 9015072
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 1362638
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5445386
4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5497402
[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6896250
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5431103
(2S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxypropanamide
CID 900184
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 3645450
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366784

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide (CID 5367261) is N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide is O=C(N/N=C\c1cc2c(cc1Br)OCO2)c1ccncc1.
What is the InChIKey of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide?
The InChIKey is PJRSNUXVUUKTEJ-IDUWFGFVSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c15-11-6-13-12(20-8-21-13)5-10(11)7-17-18-14(19)9-1-3-16-4-2-9/h1-7H,8H2,(H,18,19)/b17-7-.
What are the key properties of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide?
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide has a molecular weight of 348.16 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 5367261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).