(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine

C10H10BrNO2 — CID 98288279

IUPAC(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)[C@H]1COc2ccc(Br)cc21
InChIInChI=1S/C10H10BrNO2/c1-6(12-13)9-5-14-10-3-2-7(11)4-8(9)10/h2-4,9,13H,5H2,1H3/b12-6+/t9-/m1/s1
InChIKeyFVMGXZXVZKQJRJ-TZZQWBKVSA-N
MW256.10 g/mol
LogP2.78
Rot. Bonds1

About (NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine

(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine (PubChem CID 98288279) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is (NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine
PubChem CID98288279
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)[C@H]1COc2ccc(Br)cc21
InChIInChI=1S/C10H10BrNO2/c1-6(12-13)9-5-14-10-3-2-7(11)4-8(9)10/h2-4,9,13H,5H2,1H3/b12-6+/t9-/m1/s1
InChIKeyFVMGXZXVZKQJRJ-TZZQWBKVSA-N
XLogP2.78
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine 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

(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97245943
1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530483
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid
CID 120702310
1-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propan-2-ol
CID 117201898
2-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913657
2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533307
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 120516067
4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid
CID 120513418
(3S,4R)-6-bromo-4-ethynyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromene
CID 11369434
3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
CID 120535300
(2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116875
(2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
CID 99640389

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine (CID 98288279) is (NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine is C/C(=N\O)[C@H]1COc2ccc(Br)cc21.
What is the InChIKey of (NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine?
The InChIKey is FVMGXZXVZKQJRJ-TZZQWBKVSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-6(12-13)9-5-14-10-3-2-7(11)4-8(9)10/h2-4,9,13H,5H2,1H3/b12-6+/t9-/m1/s1.
What are the key properties of (NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine?
(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine has a molecular weight of 256.10 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 98288279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).