ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate

C14H12BrNO5 — CID 3769308

IUPACethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C14H12BrNO5/c1-2-20-12(17)7-16-13(18)10-6-8-5-9(15)3-4-11(8)21-14(10)19/h3-6H,2,7H2,1H3,(H,16,18)
InChIKeyKCSRVCTUSYOSEE-UHFFFAOYSA-N
MW354.16 g/mol
LogP1.85
Rot. Bonds4

About ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate

ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate (PubChem CID 3769308) has the molecular formula C14H12BrNO5 and a molecular weight of 354.16 g/mol. Its IUPAC name is ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate
PubChem CID3769308
Molecular FormulaC14H12BrNO5
Molecular Weight354.16 g/mol
Exact Mass352.99
IUPAC Nameethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C14H12BrNO5/c1-2-20-12(17)7-16-13(18)10-6-8-5-9(15)3-4-11(8)21-14(10)19/h3-6H,2,7H2,1H3,(H,16,18)
InChIKeyKCSRVCTUSYOSEE-UHFFFAOYSA-N
XLogP1.85
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate
CID 3803342
ethyl 2-[(5-bromo-2-methylbenzoyl)amino]acetate
CID 65307374
ethyl 2-[(4-bromo-2-methylbenzoyl)amino]acetate
CID 47257656
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
6-bromo-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 2484379
6-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 100794324
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate
CID 6083342
6-bromo-2-oxo-N-(3-phenylpropyl)chromene-3-carboxamide
CID 3816186
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide
CID 19171684

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate (CID 3769308) is ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate?
The InChIKey is KCSRVCTUSYOSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO5/c1-2-20-12(17)7-16-13(18)10-6-8-5-9(15)3-4-11(8)21-14(10)19/h3-6H,2,7H2,1H3,(H,16,18).
What are the key properties of ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate?
ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate has a molecular weight of 354.16 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate is sourced from PubChem (CID 3769308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).