2-nitrobenzo[b][1]benzoxepine-4-carbonitrile

C15H8N2O3 — CID 621992

IUPAC2-nitrobenzo[b][1]benzoxepine-4-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2
InChIInChI=1S/C15H8N2O3/c16-9-11-7-12(17(18)19)8-15-13(11)6-5-10-3-1-2-4-14(10)20-15/h1-8H
InChIKeySXLXVBUANMHTQU-UHFFFAOYSA-N
MW264.24 g/mol
LogP3.74
Rot. Bonds1

About 2-nitrobenzo[b][1]benzoxepine-4-carbonitrile

2-nitrobenzo[b][1]benzoxepine-4-carbonitrile (PubChem CID 621992) has the molecular formula C15H8N2O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-nitrobenzo[b][1]benzoxepine-4-carbonitrile.

Molecular Properties

Compound Name2-nitrobenzo[b][1]benzoxepine-4-carbonitrile
PubChem CID621992
Molecular FormulaC15H8N2O3
Molecular Weight264.24 g/mol
Exact Mass264.05
IUPAC Name2-nitrobenzo[b][1]benzoxepine-4-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2
InChIInChI=1S/C15H8N2O3/c16-9-11-7-12(17(18)19)8-15-13(11)6-5-10-3-1-2-4-14(10)20-15/h1-8H
InChIKeySXLXVBUANMHTQU-UHFFFAOYSA-N
XLogP3.74
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-nitrobenzo[b][1]benzoxepine-4-carboxylic acid
CID 4912758
2-cyano-4-nitrophenolate
CID 15373227
3,5-dinitrobenzonitrile
CID 20062
(3,5-dinitrophenyl) cyanate
CID 143526449
2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride
CID 131531177
3,7-dinitrophenoxathiine
CID 24973293
3,6-dinitro-9H-xanthene
CID 23462424
2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-5-nitrobenzonitrile
CID 70616326
3-bromo-2-(furan-2-yl)-5-nitrobenzonitrile
CID 168528533
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
5-nitro-2-[(E)-2-phenylethenyl]benzonitrile
CID 6255915
3-(4-nitrophenyl)-1,4-benzodioxine
CID 2320216

Frequently Asked Questions

What is the IUPAC name of 2-nitrobenzo[b][1]benzoxepine-4-carbonitrile?
The IUPAC name of 2-nitrobenzo[b][1]benzoxepine-4-carbonitrile (CID 621992) is 2-nitrobenzo[b][1]benzoxepine-4-carbonitrile.
What is the SMILES notation for 2-nitrobenzo[b][1]benzoxepine-4-carbonitrile?
The canonical SMILES for 2-nitrobenzo[b][1]benzoxepine-4-carbonitrile is N#Cc1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2.
What is the InChIKey of 2-nitrobenzo[b][1]benzoxepine-4-carbonitrile?
The InChIKey is SXLXVBUANMHTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O3/c16-9-11-7-12(17(18)19)8-15-13(11)6-5-10-3-1-2-4-14(10)20-15/h1-8H.
What are the key properties of 2-nitrobenzo[b][1]benzoxepine-4-carbonitrile?
2-nitrobenzo[b][1]benzoxepine-4-carbonitrile has a molecular weight of 264.24 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobenzo[b][1]benzoxepine-4-carbonitrile is sourced from PubChem (CID 621992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).