N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide

C14H10BrN3O3 — CID 871538

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
SMILESO=C(NN=Cc1cc2c(cc1Br)OCO2)c1ccccn1
InChIInChI=1S/C14H10BrN3O3/c15-10-6-13-12(20-8-21-13)5-9(10)7-17-18-14(19)11-3-1-2-4-16-11/h1-7H,8H2,(H,18,19)
InChIKeyCLOZMIQNMSWSMT-UHFFFAOYSA-N
MW348.16 g/mol
LogP2.34
Rot. Bonds3

About N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide (PubChem CID 871538) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
PubChem CID871538
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
SMILESO=C(NN=Cc1cc2c(cc1Br)OCO2)c1ccccn1
InChIInChI=1S/C14H10BrN3O3/c15-10-6-13-12(20-8-21-13)5-9(10)7-17-18-14(19)11-3-1-2-4-16-11/h1-7H,8H2,(H,18,19)
InChIKeyCLOZMIQNMSWSMT-UHFFFAOYSA-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

Nicotinic acid benzo[1,3]dioxol-5-ylmethylene-hydrazide
CID 6862671
(E)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 5717398
N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-2-pyridinecarbohydrazide
CID 5335030
N'-[(1E)-1-(pyridin-3-yl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 9649111
N-(1,3-benzodioxol-5-ylmethyl)pyridine-2-carboxamide
CID 2161731
2-Methoxy-4-[2-(2-pyridinylcarbonyl)carbonohydrazonoyl]phenyl 4-bromobenzoate
CID 5334211
2-Methoxy-4-[2-(2-pyridinylcarbonyl)carbonohydrazonoyl]phenyl 2-bromobenzoate
CID 5334544
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
N'-[(Z)-(2H-1,3-Benzodioxol-5-YL)methylidene]-5-bromopyridine-3-carbohydrazide
CID 5404733
(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-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide (CID 871538) is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide is O=C(NN=Cc1cc2c(cc1Br)OCO2)c1ccccn1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide?
The InChIKey is CLOZMIQNMSWSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c15-10-6-13-12(20-8-21-13)5-9(10)7-17-18-14(19)11-3-1-2-4-16-11/h1-7H,8H2,(H,18,19).
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide?
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-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-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 871538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).