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

methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920946
propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 66920959
methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 66920903
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
ethyl (3S,4S)-6-chloro-4-(1H-indol-3-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 177460373
(5S,6S)-3-chloro-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid
CID 11961186
(4R)-6-chloro-4-(nitromethyl)-2-phenyl-4H-chromene-3-carbaldehyde
CID 134942698
2-chloro-9H-xanthen-9-ol
CID 12734111
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
ethyl 4-(1,1-diamino-3-ethoxy-3-oxoprop-1-en-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 134923745
ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate
CID 46197270

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).