2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile

C17H14N2O2 — CID 107684287

IUPAC2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc2c(c1)CC/C2=N/O
InChIInChI=1S/C17H14N2O2/c18-10-13-3-1-2-4-14(13)11-21-15-6-7-16-12(9-15)5-8-17(16)19-20/h1-4,6-7,9,20H,5,8,11H2/b19-17-
InChIKeyQGXIKZGJCNTSPP-ZPHPHTNESA-N
MW278.31 g/mol
LogP3.26
Rot. Bonds3

About 2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile

2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile (PubChem CID 107684287) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile
PubChem CID107684287
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc2c(c1)CC/C2=N/O
InChIInChI=1S/C17H14N2O2/c18-10-13-3-1-2-4-14(13)11-21-15-6-7-16-12(9-15)5-8-17(16)19-20/h1-4,6-7,9,20H,5,8,11H2/b19-17-
InChIKeyQGXIKZGJCNTSPP-ZPHPHTNESA-N
XLogP3.26
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile?
The IUPAC name of 2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile (CID 107684287) is 2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile?
The canonical SMILES for 2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile is N#Cc1ccccc1COc1ccc2c(c1)CC/C2=N/O.
What is the InChIKey of 2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile?
The InChIKey is QGXIKZGJCNTSPP-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H14N2O2/c18-10-13-3-1-2-4-14(13)11-21-15-6-7-16-12(9-15)5-8-17(16)19-20/h1-4,6-7,9,20H,5,8,11H2/b19-17-.
What are the key properties of 2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile?
2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile has a molecular weight of 278.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 107684287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).