6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide

C14H13Cl2NO3 — CID 849955

IUPAC6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide
SMILESCCN(CC)C(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C14H13Cl2NO3/c1-3-17(4-2)13(18)10-6-8-5-9(15)7-11(16)12(8)20-14(10)19/h5-7H,3-4H2,1-2H3
InChIKeyTWJGBVPRZYOMQA-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.58
Rot. Bonds3

About 6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide

6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide (PubChem CID 849955) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide
PubChem CID849955
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide
SMILESCCN(CC)C(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C14H13Cl2NO3/c1-3-17(4-2)13(18)10-6-8-5-9(15)7-11(16)12(8)20-14(10)19/h5-7H,3-4H2,1-2H3
InChIKeyTWJGBVPRZYOMQA-UHFFFAOYSA-N
XLogP3.58
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.58
H-Bond Donors ≤ 50
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-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide (CID 849955) is 6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide is CCN(CC)C(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide?
The InChIKey is TWJGBVPRZYOMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c1-3-17(4-2)13(18)10-6-8-5-9(15)7-11(16)12(8)20-14(10)19/h5-7H,3-4H2,1-2H3.
What are the key properties of 6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide?
6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide has a molecular weight of 314.17 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N,N-diethyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 849955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).