6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide

C17H11BrINO3 — CID 19171684

IUPAC6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide
SMILESCc1cc(I)ccc1NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H11BrINO3/c1-9-6-12(19)3-4-14(9)20-16(21)13-8-10-7-11(18)2-5-15(10)23-17(13)22/h2-8H,1H3,(H,20,21)
InChIKeyBRRPQNMWOWKPNT-UHFFFAOYSA-N
MW484.09 g/mol
LogP4.72
Rot. Bonds2

About 6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide

6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 19171684) has the molecular formula C17H11BrINO3 and a molecular weight of 484.09 g/mol. Its IUPAC name is 6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide
PubChem CID19171684
Molecular FormulaC17H11BrINO3
Molecular Weight484.09 g/mol
Exact Mass482.90
IUPAC Name6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide
SMILESCc1cc(I)ccc1NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H11BrINO3/c1-9-6-12(19)3-4-14(9)20-16(21)13-8-10-7-11(18)2-5-15(10)23-17(13)22/h2-8H,1H3,(H,20,21)
InChIKeyBRRPQNMWOWKPNT-UHFFFAOYSA-N
XLogP4.72
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.09
LogP ≤ 54.72
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

5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 6989800
5-bromo-N-(4-iodo-2-methylphenyl)-2-methylbenzamide
CID 65311639
5-bromo-2-iodo-N-(4-iodo-2-methylphenyl)benzamide
CID 103600330
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
N-(4-bromo-2-fluorophenyl)-6-chloro-2-oxochromene-3-carboxamide
CID 100795022
5-bromo-N-(2,4-dimethylphenyl)-1-benzofuran-2-carboxamide
CID 19225280
6-bromo-N-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-oxochromene-3-carboxamide
CID 121149115
6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 2102409
N-(4-bromo-2-methylphenyl)-2-chloro-5-iodobenzamide
CID 3480421
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
N-(4-bromo-2-methylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 9264254

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide (CID 19171684) is 6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide is Cc1cc(I)ccc1NC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is BRRPQNMWOWKPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrINO3/c1-9-6-12(19)3-4-14(9)20-16(21)13-8-10-7-11(18)2-5-15(10)23-17(13)22/h2-8H,1H3,(H,20,21).
What are the key properties of 6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide?
6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 484.09 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 19171684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).