(2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one

C14H12BrNO3 — CID 6313772

IUPAC(2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESO=C1CCCC2=C1C(c1ccc(Br)cc1)/C(=N\O)O2
InChIInChI=1S/C14H12BrNO3/c15-9-6-4-8(5-7-9)12-13-10(17)2-1-3-11(13)19-14(12)16-18/h4-7,12,18H,1-3H2/b16-14+
InChIKeyTXOZZMNYVHGSHZ-JQIJEIRASA-N
MW322.16 g/mol
LogP3.36
Rot. Bonds1

About (2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one

(2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one (PubChem CID 6313772) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is (2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name(2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one
PubChem CID6313772
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name(2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one
SMILESO=C1CCCC2=C1C(c1ccc(Br)cc1)/C(=N\O)O2
InChIInChI=1S/C14H12BrNO3/c15-9-6-4-8(5-7-9)12-13-10(17)2-1-3-11(13)19-14(12)16-18/h4-7,12,18H,1-3H2/b16-14+
InChIKeyTXOZZMNYVHGSHZ-JQIJEIRASA-N
XLogP3.36
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,3S)-2-hydroxyimino-3-phenyl-3,5,6,7-tetrahydro-1-benzofuran-4-one
CID 98535499
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126228292
methyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131302
3-acetyl-4-(4-bromophenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 14955175
methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 679293
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 2288515
methyl (4R)-2-amino-4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147377
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one
CID 53468180
propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 7242368

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of (2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one (CID 6313772) is (2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for (2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for (2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one is O=C1CCCC2=C1C(c1ccc(Br)cc1)/C(=N\O)O2.
What is the InChIKey of (2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is TXOZZMNYVHGSHZ-JQIJEIRASA-N. The full InChI is InChI=1S/C14H12BrNO3/c15-9-6-4-8(5-7-9)12-13-10(17)2-1-3-11(13)19-14(12)16-18/h4-7,12,18H,1-3H2/b16-14+.
What are the key properties of (2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one?
(2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 322.16 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-bromophenyl)-2-hydroxyimino-3,5,6,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 6313772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).