2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide

C17H11BrN2O3 — CID 999899

IUPAC2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1coc2ccccc2c1=O)c1ccccc1Br
InChIInChI=1S/C17H11BrN2O3/c18-14-7-3-1-5-12(14)17(22)20-19-9-11-10-23-15-8-4-2-6-13(15)16(11)21/h1-10H,(H,20,22)
InChIKeyHFYWERSFMMIDPA-UHFFFAOYSA-N
MW371.19 g/mol
LogP3.32
Rot. Bonds3

About 2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide

2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 999899) has the molecular formula C17H11BrN2O3 and a molecular weight of 371.19 g/mol. Its IUPAC name is 2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
PubChem CID999899
Molecular FormulaC17H11BrN2O3
Molecular Weight371.19 g/mol
Exact Mass370.00
IUPAC Name2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1coc2ccccc2c1=O)c1ccccc1Br
InChIInChI=1S/C17H11BrN2O3/c18-14-7-3-1-5-12(14)17(22)20-19-9-11-10-23-15-8-4-2-6-13(15)16(11)21/h1-10H,(H,20,22)
InChIKeyHFYWERSFMMIDPA-UHFFFAOYSA-N
XLogP3.32
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(Z)-(4-oxochromen-3-yl)methylideneamino]urea
CID 5395362
N-[(E)-(4-oxochromen-3-yl)methylideneamino]pyridine-2-carboxamide
CID 177472748
2-[(4-chlorophenyl)methoxy]-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 91944962
N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide
CID 175293319
3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 1085155
4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 172931261
2-bromo-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 4148800
N-[(Z)-(4-oxochromen-3-yl)methylideneamino]-3-propoxybenzamide
CID 26871479
5-ethoxy-N-[(4-oxochromen-3-yl)methylideneamino]-1,3-oxazole-2-carboxamide
CID 3269329
(1-benzofuran-3-ylmethylideneamino)urea
CID 165348441
N-(4-methoxyphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]oxamide
CID 51060763
2-bromo-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 4135115

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide (CID 999899) is 2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide is O=C(NN=Cc1coc2ccccc2c1=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide?
The InChIKey is HFYWERSFMMIDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O3/c18-14-7-3-1-5-12(14)17(22)20-19-9-11-10-23-15-8-4-2-6-13(15)16(11)21/h1-10H,(H,20,22).
What are the key properties of 2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide?
2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 371.19 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 999899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).