8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide

C14H14BrClN2O3 — CID 127042774

IUPAC8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
SMILESCN(C)CCNC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIInChI=1S/C14H14BrClN2O3/c1-18(2)4-3-17-13(19)10-6-8-5-9(16)7-11(15)12(8)21-14(10)20/h5-7H,3-4H2,1-2H3,(H,17,19)
InChIKeyXLIWGQDSZIKDHZ-UHFFFAOYSA-N
MW373.63 g/mol
LogP2.50
Rot. Bonds4

About 8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide

8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 127042774) has the molecular formula C14H14BrClN2O3 and a molecular weight of 373.63 g/mol. Its IUPAC name is 8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
PubChem CID127042774
Molecular FormulaC14H14BrClN2O3
Molecular Weight373.63 g/mol
Exact Mass371.99
IUPAC Name8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
SMILESCN(C)CCNC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O
InChIInChI=1S/C14H14BrClN2O3/c1-18(2)4-3-17-13(19)10-6-8-5-9(16)7-11(15)12(8)21-14(10)20/h5-7H,3-4H2,1-2H3,(H,17,19)
InChIKeyXLIWGQDSZIKDHZ-UHFFFAOYSA-N
XLogP2.50
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.63
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide (CID 127042774) is 8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide is CN(C)CCNC(=O)c1cc2cc(Cl)cc(Br)c2oc1=O.
What is the InChIKey of 8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is XLIWGQDSZIKDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O3/c1-18(2)4-3-17-13(19)10-6-8-5-9(16)7-11(15)12(8)21-14(10)20/h5-7H,3-4H2,1-2H3,(H,17,19).
What are the key properties of 8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide?
8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 373.63 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 127042774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).