3-phenylmethoxypentanedinitrile

C12H12N2O — CID 11117064

IUPAC3-phenylmethoxypentanedinitrile
SMILESN#CCC(CC#N)OCc1ccccc1
InChIInChI=1S/C12H12N2O/c13-8-6-12(7-9-14)15-10-11-4-2-1-3-5-11/h1-5,12H,6-7,10H2
InChIKeySRMNKARFDXCIQY-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.40
Rot. Bonds5

About 3-phenylmethoxypentanedinitrile

3-phenylmethoxypentanedinitrile (PubChem CID 11117064) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-phenylmethoxypentanedinitrile.

Molecular Properties

Compound Name3-phenylmethoxypentanedinitrile
PubChem CID11117064
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-phenylmethoxypentanedinitrile
SMILESN#CCC(CC#N)OCc1ccccc1
InChIInChI=1S/C12H12N2O/c13-8-6-12(7-9-14)15-10-11-4-2-1-3-5-11/h1-5,12H,6-7,10H2
InChIKeySRMNKARFDXCIQY-UHFFFAOYSA-N
XLogP2.40
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Styrene Oxide
CID 7276
Mandelonitrile
CID 10758
(S)-styrene oxide
CID 114946
Benzyl ethyl ether
CID 10873
Benzyl butyl ether
CID 61134
Benzyl methyl ether
CID 10869
(+)-Styrene oxide
CID 114705
(S)-Mandelonitrile
CID 439767
Allyl benzyl ether
CID 84542
Mandelonitrile, (+)-
CID 9548674
Benzene, (1-ethoxyethyl)-
CID 18693
2-[2-(Benzyloxy)ethyl]oxirane
CID 10888484

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxypentanedinitrile?
The IUPAC name of 3-phenylmethoxypentanedinitrile (CID 11117064) is 3-phenylmethoxypentanedinitrile.
What is the SMILES notation for 3-phenylmethoxypentanedinitrile?
The canonical SMILES for 3-phenylmethoxypentanedinitrile is N#CCC(CC#N)OCc1ccccc1.
What is the InChIKey of 3-phenylmethoxypentanedinitrile?
The InChIKey is SRMNKARFDXCIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c13-8-6-12(7-9-14)15-10-11-4-2-1-3-5-11/h1-5,12H,6-7,10H2.
What are the key properties of 3-phenylmethoxypentanedinitrile?
3-phenylmethoxypentanedinitrile has a molecular weight of 200.24 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxypentanedinitrile is sourced from PubChem (CID 11117064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).