N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide

C14H10BrN3O3 — CID 5404733

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide
SMILESO=C(N/N=C\c1ccc2c(c1)OCO2)c1cncc(Br)c1
InChIInChI=1S/C14H10BrN3O3/c15-11-4-10(6-16-7-11)14(19)18-17-5-9-1-2-12-13(3-9)21-8-20-12/h1-7H,8H2,(H,18,19)/b17-5-
InChIKeyAKECINLGBITRFT-ZWSORDCHSA-N
MW348.16 g/mol
LogP2.34
Rot. Bonds3

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide (PubChem CID 5404733) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide
PubChem CID5404733
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide
SMILESO=C(N/N=C\c1ccc2c(c1)OCO2)c1cncc(Br)c1
InChIInChI=1S/C14H10BrN3O3/c15-11-4-10(6-16-7-11)14(19)18-17-5-9-1-2-12-13(3-9)21-8-20-12/h1-7H,8H2,(H,18,19)/b17-5-
InChIKeyAKECINLGBITRFT-ZWSORDCHSA-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

Verazide
CID 9574235
Nicotinic acid benzo[1,3]dioxol-5-ylmethylene-hydrazide
CID 6862671
2-Methoxy-4-(2-(3-pyridinylcarbonyl)carbohydrazonoyl)phenyl 3-bromobenzoate
CID 5340144
Verazidum
CID 162228
N'-[(E)-(3-hydroxy-4-methoxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 6898622
3-Benzo(1,3)dioxol-5-YL-1-pyridin-3-YL-propenone
CID 5717399
N'-[(1E)-1-(pyridin-3-yl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 9649111
N-Benzo[1,3]dioxol-5-ylmethyl-nicotinamide
CID 655540
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]pyridine-2-carboxamide
CID 5340764
(Z)-N'-((E)-4-(benzo[d][1,3]dioxol-5-yl)but-3-en-2-ylidene)nicotinohydrazide
CID 5398054
(Z)-N'-((E)-4-(benzo[d][1,3]dioxol-5-yl)but-3-en-2-ylidene)isonicotinohydrazide
CID 5414257
N'-[(1Z,2E)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-ylidene]pyridine-3-carbohydrazide
CID 5608852

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide (CID 5404733) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide is O=C(N/N=C\c1ccc2c(c1)OCO2)c1cncc(Br)c1.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide?
The InChIKey is AKECINLGBITRFT-ZWSORDCHSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c15-11-4-10(6-16-7-11)14(19)18-17-5-9-1-2-12-13(3-9)21-8-20-12/h1-7H,8H2,(H,18,19)/b17-5-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-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)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromopyridine-3-carboxamide is sourced from PubChem (CID 5404733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).