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

C16H12N2O — CID 86611492

IUPAC3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)CC/C3=N/O)c1
InChIInChI=1S/C16H12N2O/c17-10-11-2-1-3-12(8-11)13-4-6-15-14(9-13)5-7-16(15)18-19/h1-4,6,8-9,19H,5,7H2/b18-16-
InChIKeyIJFFHANIFLPFPQ-VLGSPTGOSA-N
MW248.28 g/mol
LogP3.35
Rot. Bonds1

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

3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile (PubChem CID 86611492) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile
PubChem CID86611492
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)CC/C3=N/O)c1
InChIInChI=1S/C16H12N2O/c17-10-11-2-1-3-12(8-11)13-4-6-15-14(9-13)5-7-16(15)18-19/h1-4,6,8-9,19H,5,7H2/b18-16-
InChIKeyIJFFHANIFLPFPQ-VLGSPTGOSA-N
XLogP3.35
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

3-(2-cyclopentyl-5-hydroxyiminocyclopenten-1-yl)benzonitrile
CID 73020853
(NZ)-N-(5-tert-butyl-2,3-dihydroinden-1-ylidene)hydroxylamine
CID 58826807
3-[3-(4-tert-butylphenyl)phenyl]benzonitrile
CID 165376163
9,10-dihydrophenanthrene-2-carbonitrile
CID 141332736
3-[4-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 139203949
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
5-(1-oxo-2,3-dihydroinden-5-yl)pyridine-3-carbonitrile
CID 114080987
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
N-(7-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 58794270
3-(4-methanehydrazonoylphenyl)benzonitrile
CID 168529651
(NE)-N-[5-(5-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 135466457
2-[2,5-bis(3-cyanophenyl)-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 118121428

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile?
The IUPAC name of 3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile (CID 86611492) is 3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile.
What is the SMILES notation for 3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile?
The canonical SMILES for 3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)CC/C3=N/O)c1.
What is the InChIKey of 3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile?
The InChIKey is IJFFHANIFLPFPQ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H12N2O/c17-10-11-2-1-3-12(8-11)13-4-6-15-14(9-13)5-7-16(15)18-19/h1-4,6,8-9,19H,5,7H2/b18-16-.
What are the key properties of 3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile?
3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]benzonitrile is sourced from PubChem (CID 86611492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).