6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide

C18H21Br2NO3 — CID 16645611

IUPAC6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C18H21Br2NO3/c1-17(2,3)9-18(4,5)21-15(22)12-7-10-6-11(19)8-13(20)14(10)24-16(12)23/h6-8H,9H2,1-5H3,(H,21,22)
InChIKeyPNEAWRLFOYBJQS-UHFFFAOYSA-N
MW459.18 g/mol
LogP5.26
Rot. Bonds3

About 6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide

6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide (PubChem CID 16645611) has the molecular formula C18H21Br2NO3 and a molecular weight of 459.18 g/mol. Its IUPAC name is 6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
PubChem CID16645611
Molecular FormulaC18H21Br2NO3
Molecular Weight459.18 g/mol
Exact Mass456.99
IUPAC Name6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C18H21Br2NO3/c1-17(2,3)9-18(4,5)21-15(22)12-7-10-6-11(19)8-13(20)14(10)24-16(12)23/h6-8H,9H2,1-5H3,(H,21,22)
InChIKeyPNEAWRLFOYBJQS-UHFFFAOYSA-N
XLogP5.26
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.18
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide (CID 16645611) is 6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide is CC(C)(C)CC(C)(C)NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide?
The InChIKey is PNEAWRLFOYBJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2NO3/c1-17(2,3)9-18(4,5)21-15(22)12-7-10-6-11(19)8-13(20)14(10)24-16(12)23/h6-8H,9H2,1-5H3,(H,21,22).
What are the key properties of 6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide?
6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide has a molecular weight of 459.18 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide is sourced from PubChem (CID 16645611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).