ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate

C12H14BrNO3 — CID 118957466

IUPACethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate
SMILES[H]/N=C(\OCC)C1(O)CCOc2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO3/c1-2-16-11(14)12(15)5-6-17-10-7-8(13)3-4-9(10)12/h3-4,7,14-15H,2,5-6H2,1H3/b14-11-
InChIKeyXVUKDROLTWYLMS-KAMYIIQDSA-N
MW300.15 g/mol
LogP2.43
Rot. Bonds2

About ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate

ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate (PubChem CID 118957466) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate.

Molecular Properties

Compound Nameethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate
PubChem CID118957466
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate
SMILES[H]/N=C(\OCC)C1(O)CCOc2cc(Br)ccc21
InChIInChI=1S/C12H14BrNO3/c1-2-16-11(14)12(15)5-6-17-10-7-8(13)3-4-9(10)12/h3-4,7,14-15H,2,5-6H2,1H3/b14-11-
InChIKeyXVUKDROLTWYLMS-KAMYIIQDSA-N
XLogP2.43
TPSA62.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S)-5-bromo-1-hydroxy-2,3-dihydroindene-1-carboximidate
CID 125481759
7'-bromospiro[1,3-dioxolane-2,4'-2,3-dihydrochromene]
CID 18996063
(4S)-7-bromo-4-trimethylsilyloxy-2,3-dihydrochromene-4-carbonitrile
CID 124674921
2-(6-bromo-4-hydroxy-2,3-dihydrochromen-4-yl)acetic acid
CID 83763635
ethyl (4R)-7-bromo-4-hydroxy-1,3-dihydroisochromene-4-carboxylate
CID 125481091
7-bromospiro[2,3-dihydrochromene-4,3'-pyrrolidine]
CID 82625303
ethyl 1-phenylcyclopropane-1-carboximidate
CID 63079702
5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949754
ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate
CID 66868588
6-bromo-4,4-bis(propylsulfanyl)-2,3-dihydrochromene
CID 57107782
ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate
CID 132524633
4-(4-bromo-2-methylphenyl)oxan-4-ol
CID 171367092

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate?
The IUPAC name of ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate (CID 118957466) is ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate.
What is the SMILES notation for ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate?
The canonical SMILES for ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate is [H]/N=C(\OCC)C1(O)CCOc2cc(Br)ccc21.
What is the InChIKey of ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate?
The InChIKey is XVUKDROLTWYLMS-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-2-16-11(14)12(15)5-6-17-10-7-8(13)3-4-9(10)12/h3-4,7,14-15H,2,5-6H2,1H3/b14-11-.
What are the key properties of ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate?
ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate has a molecular weight of 300.15 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-4-hydroxy-2,3-dihydrochromene-4-carboximidate is sourced from PubChem (CID 118957466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).