(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'}

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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).