benzyl acetate;formonitrile

C10H11NO2 — CID 175329925

IUPACbenzyl acetate;formonitrile
SMILESC#N.CC(=O)OCc1ccccc1
InChIInChI=1S/C9H10O2.CHN/c1-8(10)11-7-9-5-3-2-4-6-9;1-2/h2-6H,7H2,1H3;1H
InChIKeyAKRCVEDSANJLOZ-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.89
Rot. Bonds2

About benzyl acetate;formonitrile

benzyl acetate;formonitrile (PubChem CID 175329925) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is benzyl acetate;formonitrile.

Molecular Properties

Compound Namebenzyl acetate;formonitrile
PubChem CID175329925
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namebenzyl acetate;formonitrile
SMILESC#N.CC(=O)OCc1ccccc1
InChIInChI=1S/C9H10O2.CHN/c1-8(10)11-7-9-5-3-2-4-6-9;1-2/h2-6H,7H2,1H3;1H
InChIKeyAKRCVEDSANJLOZ-UHFFFAOYSA-N
XLogP1.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl acetate
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benzyl acetate;carbon monoxide;chromium
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benzyl acetate;benzyl benzoate
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benzyl acetate;dodecane
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benzyl acetate;butyl acetate
CID 158391193
phenylmethoxycarbonyl acetate
CID 88811715
benzyl acetate;(2S)-2-methylpent-4-ynoic acid
CID 123800812
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CID 86006666
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349
benzyl 2-acetyl-3-oxobutanoate
CID 15496135

Frequently Asked Questions

What is the IUPAC name of benzyl acetate;formonitrile?
The IUPAC name of benzyl acetate;formonitrile (CID 175329925) is benzyl acetate;formonitrile.
What is the SMILES notation for benzyl acetate;formonitrile?
The canonical SMILES for benzyl acetate;formonitrile is C#N.CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl acetate;formonitrile?
The InChIKey is AKRCVEDSANJLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.CHN/c1-8(10)11-7-9-5-3-2-4-6-9;1-2/h2-6H,7H2,1H3;1H.
What are the key properties of benzyl acetate;formonitrile?
benzyl acetate;formonitrile has a molecular weight of 177.20 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;formonitrile is sourced from PubChem (CID 175329925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).