N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide

C14H13Cl2NO3 — CID 970183

IUPACN-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C14H13Cl2NO3/c1-14(2,3)17-12(18)9-5-7-4-8(15)6-10(16)11(7)20-13(9)19/h4-6H,1-3H3,(H,17,18)
InChIKeyJJUCFXOSPBQDLT-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.63
Rot. Bonds1

About N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide

N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide (PubChem CID 970183) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide
PubChem CID970183
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC NameN-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C14H13Cl2NO3/c1-14(2,3)17-12(18)9-5-7-4-8(15)6-10(16)11(7)20-13(9)19/h4-6H,1-3H3,(H,17,18)
InChIKeyJJUCFXOSPBQDLT-UHFFFAOYSA-N
XLogP3.63
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.63
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 N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide?
The IUPAC name of N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide (CID 970183) is N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide is CC(C)(C)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide?
The InChIKey is JJUCFXOSPBQDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c1-14(2,3)17-12(18)9-5-7-4-8(15)6-10(16)11(7)20-13(9)19/h4-6H,1-3H3,(H,17,18).
What are the key properties of N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide?
N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide has a molecular weight of 314.17 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 970183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).