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

C19H18ClNO5 — CID 66920959

IUPACpropyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
SMILESCCCOC(=O)[C@@H]1c2cc(Cl)ccc2Oc2ccccc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C19H18ClNO5/c1-2-9-25-19(22)18-14-10-12(20)7-8-17(14)26-16-6-4-3-5-13(16)15(18)11-21(23)24/h3-8,10,15,18H,2,9,11H2,1H3/t15-,18-/m1/s1
InChIKeyAMXQRYXUQNKAKY-CRAIPNDOSA-N
MW375.81 g/mol
LogP4.54
Rot. Bonds5

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

propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate (PubChem CID 66920959) has the molecular formula C19H18ClNO5 and a molecular weight of 375.81 g/mol. Its IUPAC name is propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate.

Molecular Properties

Compound Namepropyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
PubChem CID66920959
Molecular FormulaC19H18ClNO5
Molecular Weight375.81 g/mol
Exact Mass375.09
IUPAC Namepropyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
SMILESCCCOC(=O)[C@@H]1c2cc(Cl)ccc2Oc2ccccc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C19H18ClNO5/c1-2-9-25-19(22)18-14-10-12(20)7-8-17(14)26-16-6-4-3-5-13(16)15(18)11-21(23)24/h3-8,10,15,18H,2,9,11H2,1H3/t15-,18-/m1/s1
InChIKeyAMXQRYXUQNKAKY-CRAIPNDOSA-N
XLogP4.54
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 54.54
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 propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate?
The IUPAC name of propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate (CID 66920959) is propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate.
What is the SMILES notation for propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate?
The canonical SMILES for propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate is CCCOC(=O)[C@@H]1c2cc(Cl)ccc2Oc2ccccc2[C@H]1C[N+](=O)[O-].
What is the InChIKey of propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate?
The InChIKey is AMXQRYXUQNKAKY-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H18ClNO5/c1-2-9-25-19(22)18-14-10-12(20)7-8-17(14)26-16-6-4-3-5-13(16)15(18)11-21(23)24/h3-8,10,15,18H,2,9,11H2,1H3/t15-,18-/m1/s1.
What are the key properties of propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate?
propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate has a molecular weight of 375.81 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate is sourced from PubChem (CID 66920959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).