11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile

C16H11NO2 — CID 10243781

IUPAC11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C(C=O)c1ccccc1CO2
InChIInChI=1S/C16H11NO2/c17-8-11-5-6-16-14(7-11)15(9-18)13-4-2-1-3-12(13)10-19-16/h1-7,9,15H,10H2
InChIKeyLVLBRQZMKAAGIV-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.78
Rot. Bonds1

About 11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile

11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile (PubChem CID 10243781) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile.

Molecular Properties

Compound Name11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile
PubChem CID10243781
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C(C=O)c1ccccc1CO2
InChIInChI=1S/C16H11NO2/c17-8-11-5-6-16-14(7-11)15(9-18)13-4-2-1-3-12(13)10-19-16/h1-7,9,15H,10H2
InChIKeyLVLBRQZMKAAGIV-UHFFFAOYSA-N
XLogP2.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
CID 10356324
(11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
CID 129362706
(11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
CID 125471015
4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 67574974
1-oxo-3H-2-benzofuran-5-carbonitrile
CID 821218
5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
CID 154099953
3-(2,3-dihydro-1-benzofuran-3-ylamino)benzonitrile
CID 104663697
2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal
CID 54347581
3-phenyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 500476
6-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carbaldehyde
CID 139402521
9-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbaldehyde
CID 19958800
(2S,3S)-2-formyl-2,3-dimethyl-1,3-dihydroindene-5-carbonitrile
CID 143493984

Frequently Asked Questions

What is the IUPAC name of 11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile?
The IUPAC name of 11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile (CID 10243781) is 11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile.
What is the SMILES notation for 11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile?
The canonical SMILES for 11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile is N#Cc1ccc2c(c1)C(C=O)c1ccccc1CO2.
What is the InChIKey of 11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile?
The InChIKey is LVLBRQZMKAAGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2/c17-8-11-5-6-16-14(7-11)15(9-18)13-4-2-1-3-12(13)10-19-16/h1-7,9,15H,10H2.
What are the key properties of 11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile?
11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile has a molecular weight of 249.27 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-formyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carbonitrile is sourced from PubChem (CID 10243781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).