(NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine

C10H10FNO2 — CID 98114741

IUPAC(NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine
SMILESO/N=C1\CCCOc2c(F)cccc21
InChIInChI=1S/C10H10FNO2/c11-8-4-1-3-7-9(12-13)5-2-6-14-10(7)8/h1,3-4,13H,2,5-6H2/b12-9+
InChIKeyKCPWZEORLYBERX-FMIVXFBMSA-N
MW195.19 g/mol
LogP2.18
Rot. Bonds

About (NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine

(NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine (PubChem CID 98114741) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is (NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine
PubChem CID98114741
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name(NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine
SMILESO/N=C1\CCCOc2c(F)cccc21
InChIInChI=1S/C10H10FNO2/c11-8-4-1-3-7-9(12-13)5-2-6-14-10(7)8/h1,3-4,13H,2,5-6H2/b12-9+
InChIKeyKCPWZEORLYBERX-FMIVXFBMSA-N
XLogP2.18
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 52.18
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-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine (CID 98114741) is (NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine is O/N=C1\CCCOc2c(F)cccc21.
What is the InChIKey of (NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine?
The InChIKey is KCPWZEORLYBERX-FMIVXFBMSA-N. The full InChI is InChI=1S/C10H10FNO2/c11-8-4-1-3-7-9(12-13)5-2-6-14-10(7)8/h1,3-4,13H,2,5-6H2/b12-9+.
What are the key properties of (NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine?
(NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine has a molecular weight of 195.19 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(9-fluoro-3,4-dihydro-2H-1-benzoxepin-5-ylidene)hydroxylamine is sourced from PubChem (CID 98114741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).