methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate

C17H14ClNO5 — CID 66920946

IUPACmethyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2Oc2ccc(Cl)cc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H14ClNO5/c1-23-17(20)16-11-4-2-3-5-14(11)24-15-7-6-10(18)8-12(15)13(16)9-19(21)22/h2-8,13,16H,9H2,1H3/t13-,16-/m1/s1
InChIKeyCQXOBQMGIKSKJR-CZUORRHYSA-N
MW347.75 g/mol
LogP3.76
Rot. Bonds3

About methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate

methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate (PubChem CID 66920946) has the molecular formula C17H14ClNO5 and a molecular weight of 347.75 g/mol. Its IUPAC name is methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
PubChem CID66920946
Molecular FormulaC17H14ClNO5
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Namemethyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2Oc2ccc(Cl)cc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H14ClNO5/c1-23-17(20)16-11-4-2-3-5-14(11)24-15-7-6-10(18)8-12(15)13(16)9-19(21)22/h2-8,13,16H,9H2,1H3/t13-,16-/m1/s1
InChIKeyCQXOBQMGIKSKJR-CZUORRHYSA-N
XLogP3.76
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.76
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'}

Analyze methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920909
methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 66920903
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
[(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol
CID 66921005
(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid
CID 11961186
2-chloro-9H-xanthen-9-ol
CID 12734111
[(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]oxymethanol
CID 67568468
methyl (6R,7R)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylate
CID 68675187
methyl (9R)-2-chloro-9H-fluorene-9-carboxylate
CID 76968611
(4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
CID 134942698
(5S,6S)-3-methyl-5-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylic acid
CID 118944363

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate?
The IUPAC name of methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate (CID 66920946) is methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate.
What is the SMILES notation for methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate?
The canonical SMILES for methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate is COC(=O)[C@@H]1c2ccccc2Oc2ccc(Cl)cc2[C@H]1C[N+](=O)[O-].
What is the InChIKey of methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate?
The InChIKey is CQXOBQMGIKSKJR-CZUORRHYSA-N. The full InChI is InChI=1S/C17H14ClNO5/c1-23-17(20)16-11-4-2-3-5-14(11)24-15-7-6-10(18)8-12(15)13(16)9-19(21)22/h2-8,13,16H,9H2,1H3/t13-,16-/m1/s1.
What are the key properties of methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate?
methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate has a molecular weight of 347.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate is sourced from PubChem (CID 66920946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).