2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile

C10H10N2O — CID 84618320

IUPAC2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCCN2
InChIInChI=1S/C10H10N2O/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6,12H,1,4-5H2
InChIKeyXIQMAALBFDWXRQ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.75
Rot. Bonds

About 2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile

2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile (PubChem CID 84618320) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
PubChem CID84618320
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile
SMILESN#Cc1ccc2c(c1)OCCCN2
InChIInChI=1S/C10H10N2O/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6,12H,1,4-5H2
InChIKeyXIQMAALBFDWXRQ-UHFFFAOYSA-N
XLogP1.75
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
CID 53403839
4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carbonitrile
CID 84661392
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
2,3,4,5,6,7-hexahydro-1H-8,1,4-benzoxadiazecin-10-amine
CID 142373636
2,3,4,5,7,9-hexahydrofuro[3,4-h][1,5]benzoxazepine
CID 96624717
3,4-dihydro-2H-1,4-benzoxazin-7-amine
CID 11480537
7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 56965755
2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
CID 167433276
4-(1,2,3,4-tetrahydroquinolin-6-yl)benzonitrile
CID 23004946
5-(2-bromoethyl)-2,3,4,5-tetrahydro-1-benzoxepine-8-carbonitrile
CID 18986522
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-ynenitrile
CID 83699699
ethane;7-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 142558688

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile?
The IUPAC name of 2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile (CID 84618320) is 2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile.
What is the SMILES notation for 2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile?
The canonical SMILES for 2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile is N#Cc1ccc2c(c1)OCCCN2.
What is the InChIKey of 2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile?
The InChIKey is XIQMAALBFDWXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6,12H,1,4-5H2.
What are the key properties of 2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile?
2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile has a molecular weight of 174.20 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile is sourced from PubChem (CID 84618320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).