2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide

C15H14BrN3O3 — CID 3257549

IUPAC2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(C=NNC(=O)c2ccccc2Br)c1O
InChIInChI=1S/C15H14BrN3O3/c1-9-14(21)12(10(8-20)6-17-9)7-18-19-15(22)11-4-2-3-5-13(11)16/h2-7,20-21H,8H2,1H3,(H,19,22)
InChIKeyRSAYOSYNEADMQN-UHFFFAOYSA-N
MW364.20 g/mol
LogP2.11
Rot. Bonds4

About 2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide

2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (PubChem CID 3257549) has the molecular formula C15H14BrN3O3 and a molecular weight of 364.20 g/mol. Its IUPAC name is 2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
PubChem CID3257549
Molecular FormulaC15H14BrN3O3
Molecular Weight364.20 g/mol
Exact Mass363.02
IUPAC Name2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(C=NNC(=O)c2ccccc2Br)c1O
InChIInChI=1S/C15H14BrN3O3/c1-9-14(21)12(10(8-20)6-17-9)7-18-19-15(22)11-4-2-3-5-13(11)16/h2-7,20-21H,8H2,1H3,(H,19,22)
InChIKeyRSAYOSYNEADMQN-UHFFFAOYSA-N
XLogP2.11
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.11
H-Bond Donors ≤ 53
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

2-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 772263
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide
CID 135804202
4-amino-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 2642189
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide
CID 2654637
3-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135852735
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2402957
4-ethyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135673771
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
CID 135804486
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
CID 785071
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993
2-bromo-N-[(Z)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]benzamide
CID 9016454

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (CID 3257549) is 2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is Cc1ncc(CO)c(C=NNC(=O)c2ccccc2Br)c1O.
What is the InChIKey of 2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The InChIKey is RSAYOSYNEADMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3/c1-9-14(21)12(10(8-20)6-17-9)7-18-19-15(22)11-4-2-3-5-13(11)16/h2-7,20-21H,8H2,1H3,(H,19,22).
What are the key properties of 2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide has a molecular weight of 364.20 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is sourced from PubChem (CID 3257549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).