2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide

C17H12INO3 — CID 55978567

IUPAC2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide
SMILESCc1cccc(C(=O)Nc2ccc3oc(=O)ccc3c2)c1I
InChIInChI=1S/C17H12INO3/c1-10-3-2-4-13(16(10)18)17(21)19-12-6-7-14-11(9-12)5-8-15(20)22-14/h2-9H,1H3,(H,19,21)
InChIKeyGXWYOVHPJSWBQW-UHFFFAOYSA-N
MW405.19 g/mol
LogP3.96
Rot. Bonds2

About 2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide

2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide (PubChem CID 55978567) has the molecular formula C17H12INO3 and a molecular weight of 405.19 g/mol. Its IUPAC name is 2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide.

Molecular Properties

Compound Name2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide
PubChem CID55978567
Molecular FormulaC17H12INO3
Molecular Weight405.19 g/mol
Exact Mass404.99
IUPAC Name2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide
SMILESCc1cccc(C(=O)Nc2ccc3oc(=O)ccc3c2)c1I
InChIInChI=1S/C17H12INO3/c1-10-3-2-4-13(16(10)18)17(21)19-12-6-7-14-11(9-12)5-8-15(20)22-14/h2-9H,1H3,(H,19,21)
InChIKeyGXWYOVHPJSWBQW-UHFFFAOYSA-N
XLogP3.96
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2-oxochromen-6-yl)carbamic acid
CID 18427920
2-chloro-N-(2-oxochromen-6-yl)benzamide
CID 965741
5-[(4-methoxyphenyl)sulfamoyl]-2-methyl-N-(2-oxochromen-6-yl)benzamide
CID 55978421
2,4-dimethoxy-N-(2-oxochromen-6-yl)benzamide
CID 6459417
N-(4-chloro-3-fluorophenyl)-2-iodo-3-methylbenzamide
CID 47227866
N-(4-bromo-3-methoxyphenyl)-2-iodo-3-methylbenzamide
CID 103719026
methyl 4-[(2-iodo-3-methylbenzoyl)amino]benzoate
CID 38886727
N-(3-bromo-5-methylphenyl)-2-iodo-3-methylbenzamide
CID 114030738
3,4-dimethoxy-N-(2-oxochromen-6-yl)benzamide
CID 3157286
1-(4-hydroxyphenyl)-3-(2-oxochromen-6-yl)urea
CID 99832234
N-[4-(diethylamino)phenyl]-2-iodo-3-methylbenzamide
CID 55685027
2-methyl-N-(2-oxochromen-6-yl)butanamide
CID 47294321

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide?
The IUPAC name of 2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide (CID 55978567) is 2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide.
What is the SMILES notation for 2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide?
The canonical SMILES for 2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide is Cc1cccc(C(=O)Nc2ccc3oc(=O)ccc3c2)c1I.
What is the InChIKey of 2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide?
The InChIKey is GXWYOVHPJSWBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12INO3/c1-10-3-2-4-13(16(10)18)17(21)19-12-6-7-14-11(9-12)5-8-15(20)22-14/h2-9H,1H3,(H,19,21).
What are the key properties of 2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide?
2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide has a molecular weight of 405.19 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methyl-N-(2-oxochromen-6-yl)benzamide is sourced from PubChem (CID 55978567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).