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'}

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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).