4-phenylmethoxyiminohexanenitrile

C13H16N2O — CID 140887374

IUPAC4-phenylmethoxyiminohexanenitrile
SMILESCCC(CCC#N)=NOCc1ccccc1
InChIInChI=1S/C13H16N2O/c1-2-13(9-6-10-14)15-16-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9,11H2,1H3
InChIKeyLEPBRAFVVPBPPK-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.27
Rot. Bonds6

About 4-phenylmethoxyiminohexanenitrile

4-phenylmethoxyiminohexanenitrile (PubChem CID 140887374) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-phenylmethoxyiminohexanenitrile.

Molecular Properties

Compound Name4-phenylmethoxyiminohexanenitrile
PubChem CID140887374
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-phenylmethoxyiminohexanenitrile
SMILESCCC(CCC#N)=NOCc1ccccc1
InChIInChI=1S/C13H16N2O/c1-2-13(9-6-10-14)15-16-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9,11H2,1H3
InChIKeyLEPBRAFVVPBPPK-UHFFFAOYSA-N
XLogP3.27
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-phenylmethoxyiminodecanenitrile
CID 140887606
(E)-1-(2-methyl-1,3-dithiolan-2-yl)-N-phenylmethoxypentan-3-imine
CID 10357995
(Z)-2-methyl-N-phenylmethoxypentan-3-imine
CID 155206279
1,5-diphenyl-1-N,3-N,5-N-tris(phenylmethoxy)pentane-1,3,5-triimine
CID 87328446
benzyl 3-cyanopropanoate
CID 14568318
5-phenylmethoxyimino-2-propylhexanenitrile
CID 140887382
methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate
CID 135478845
4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
CID 46566994
(E)-1-cyclopropyl-N-phenylmethoxyethanimine
CID 163358834
(E)-3-methyl-N-phenylmethoxybutan-2-imine
CID 89386199
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
CID 73433324
1-phenyl-1-N,3-N-bis(phenylmethoxy)butane-1,3-diimine
CID 87328837

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxyiminohexanenitrile?
The IUPAC name of 4-phenylmethoxyiminohexanenitrile (CID 140887374) is 4-phenylmethoxyiminohexanenitrile.
What is the SMILES notation for 4-phenylmethoxyiminohexanenitrile?
The canonical SMILES for 4-phenylmethoxyiminohexanenitrile is CCC(CCC#N)=NOCc1ccccc1.
What is the InChIKey of 4-phenylmethoxyiminohexanenitrile?
The InChIKey is LEPBRAFVVPBPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-13(9-6-10-14)15-16-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9,11H2,1H3.
What are the key properties of 4-phenylmethoxyiminohexanenitrile?
4-phenylmethoxyiminohexanenitrile has a molecular weight of 216.28 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxyiminohexanenitrile is sourced from PubChem (CID 140887374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).