[(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol

C16H15NO4 — CID 66921005

IUPAC[(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol
SMILESO=[N+]([O-])C[C@@H]1c2ccccc2Oc2ccccc2[C@H]1CO
InChIInChI=1S/C16H15NO4/c18-10-14-12-6-2-4-8-16(12)21-15-7-3-1-5-11(15)13(14)9-17(19)20/h1-8,13-14,18H,9-10H2/t13-,14-/m1/s1
InChIKeyWKEPYJOESOCISZ-ZIAGYGMSSA-N
MW285.30 g/mol
LogP2.93
Rot. Bonds3

About [(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol

[(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol (PubChem CID 66921005) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol.

Molecular Properties

Compound Name[(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol
PubChem CID66921005
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol
SMILESO=[N+]([O-])C[C@@H]1c2ccccc2Oc2ccccc2[C@H]1CO
InChIInChI=1S/C16H15NO4/c18-10-14-12-6-2-4-8-16(12)21-15-7-3-1-5-11(15)13(14)9-17(19)20/h1-8,13-14,18H,9-10H2/t13-,14-/m1/s1
InChIKeyWKEPYJOESOCISZ-ZIAGYGMSSA-N
XLogP2.93
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol?
The IUPAC name of [(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol (CID 66921005) is [(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol.
What is the SMILES notation for [(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol?
The canonical SMILES for [(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol is O=[N+]([O-])C[C@@H]1c2ccccc2Oc2ccccc2[C@H]1CO.
What is the InChIKey of [(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol?
The InChIKey is WKEPYJOESOCISZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H15NO4/c18-10-14-12-6-2-4-8-16(12)21-15-7-3-1-5-11(15)13(14)9-17(19)20/h1-8,13-14,18H,9-10H2/t13-,14-/m1/s1.
What are the key properties of [(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol?
[(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol has a molecular weight of 285.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol is sourced from PubChem (CID 66921005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).