ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate

C15H11BrN2O4 — CID 6083342

IUPACethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/N)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C15H11BrN2O4/c1-2-21-14(19)11(7-17)13(18)10-6-8-5-9(16)3-4-12(8)22-15(10)20/h3-6H,2,18H2,1H3/b13-11+
InChIKeyLYUIYBJATDOOLL-ACCUITESSA-N
MW363.17 g/mol
LogP2.31
Rot. Bonds3

About ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate

ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate (PubChem CID 6083342) has the molecular formula C15H11BrN2O4 and a molecular weight of 363.17 g/mol. Its IUPAC name is ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate
PubChem CID6083342
Molecular FormulaC15H11BrN2O4
Molecular Weight363.17 g/mol
Exact Mass361.99
IUPAC Nameethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/N)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C15H11BrN2O4/c1-2-21-14(19)11(7-17)13(18)10-6-8-5-9(16)3-4-12(8)22-15(10)20/h3-6H,2,18H2,1H3/b13-11+
InChIKeyLYUIYBJATDOOLL-ACCUITESSA-N
XLogP2.31
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate
CID 3646760
ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate
CID 3769308
(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid
CID 134122496
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
6-bromo-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 5417935
6-bromo-3-ethylchromen-2-one
CID 53243812
6-bromo-3-methylchromen-2-one
CID 14956088
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-bromo-1-benzofuran-2-carboxylate
CID 19225482
3-(2-azidoacetyl)-6-bromochromen-2-one
CID 11472323

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate (CID 6083342) is ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C(/N)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate?
The InChIKey is LYUIYBJATDOOLL-ACCUITESSA-N. The full InChI is InChI=1S/C15H11BrN2O4/c1-2-21-14(19)11(7-17)13(18)10-6-8-5-9(16)3-4-12(8)22-15(10)20/h3-6H,2,18H2,1H3/b13-11+.
What are the key properties of ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate?
ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate has a molecular weight of 363.17 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 6083342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).