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

C18H16ClNO5 — CID 66920909

IUPACethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
SMILESCCOC(=O)C1c2ccccc2Oc2ccc(Cl)cc2C1C[N+](=O)[O-]
InChIInChI=1S/C18H16ClNO5/c1-2-24-18(21)17-12-5-3-4-6-15(12)25-16-8-7-11(19)9-13(16)14(17)10-20(22)23/h3-9,14,17H,2,10H2,1H3
InChIKeyVTPIBMCXYWJAIT-UHFFFAOYSA-N
MW361.78 g/mol
LogP4.15
Rot. Bonds4

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

ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate (PubChem CID 66920909) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
PubChem CID66920909
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Nameethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
SMILESCCOC(=O)C1c2ccccc2Oc2ccc(Cl)cc2C1C[N+](=O)[O-]
InChIInChI=1S/C18H16ClNO5/c1-2-24-18(21)17-12-5-3-4-6-15(12)25-16-8-7-11(19)9-13(16)14(17)10-20(22)23/h3-9,14,17H,2,10H2,1H3
InChIKeyVTPIBMCXYWJAIT-UHFFFAOYSA-N
XLogP4.15
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 54.15
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

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CID 171486726
CID 56935201
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CID 101582581
CID 101582581
CID 134942698
CID 134942698
CID 176424206
CID 176424206
CID 11854125
CID 11854125
CID 11854126
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CID 11961186
CID 11961186

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate?
The IUPAC name of ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate (CID 66920909) is ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate.
What is the SMILES notation for ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate?
The canonical SMILES for ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate is CCOC(=O)C1c2ccccc2Oc2ccc(Cl)cc2C1C[N+](=O)[O-].
What is the InChIKey of ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate?
The InChIKey is VTPIBMCXYWJAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-2-24-18(21)17-12-5-3-4-6-15(12)25-16-8-7-11(19)9-13(16)14(17)10-20(22)23/h3-9,14,17H,2,10H2,1H3.
What are the key properties of ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate?
ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate has a molecular weight of 361.78 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate is sourced from PubChem (CID 66920909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).