methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate

C17H15NO5 — CID 66920903

IUPACmethyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2Oc2ccccc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H15NO5/c1-22-17(19)16-12-7-3-5-9-15(12)23-14-8-4-2-6-11(14)13(16)10-18(20)21/h2-9,13,16H,10H2,1H3/t13-,16-/m1/s1
InChIKeyWLDUJYJZYDHJOT-CZUORRHYSA-N
MW313.31 g/mol
LogP3.11
Rot. Bonds3

About methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate

methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate (PubChem CID 66920903) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
PubChem CID66920903
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namemethyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2Oc2ccccc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H15NO5/c1-22-17(19)16-12-7-3-5-9-15(12)23-14-8-4-2-6-11(14)13(16)10-18(20)21/h2-9,13,16H,10H2,1H3/t13-,16-/m1/s1
InChIKeyWLDUJYJZYDHJOT-CZUORRHYSA-N
XLogP3.11
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920946
ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920909
[(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol
CID 66921005
propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 66920959
methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 59800196
(3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53359511
(5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid
CID 67592960
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 5081373
dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate
CID 100891322
methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670
methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 175000233
methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 90018907

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate?
The IUPAC name of methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate (CID 66920903) is methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate.
What is the SMILES notation for methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate?
The canonical SMILES for methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate is COC(=O)[C@@H]1c2ccccc2Oc2ccccc2[C@H]1C[N+](=O)[O-].
What is the InChIKey of methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate?
The InChIKey is WLDUJYJZYDHJOT-CZUORRHYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-22-17(19)16-12-7-3-5-9-15(12)23-14-8-4-2-6-11(14)13(16)10-18(20)21/h2-9,13,16H,10H2,1H3/t13-,16-/m1/s1.
What are the key properties of methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate?
methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate is sourced from PubChem (CID 66920903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).