[(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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Related Compounds

methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 66920903
(3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53359511
methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920946
propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 66920959
ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920909
9H-xanthen-9-ylazanium
CID 51652356
2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethanol
CID 12805671
3-(nitromethyl)-2,3-dihydro-1H-inden-1-ol
CID 130114095
1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborole
CID 57451823
2-(9H-xanthen-9-yl)acetic acid
CID 834662
[3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 121105783
3-(nitromethyl)-3,4-dihydrochromen-2-one
CID 101202113

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).