2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile

C12H13NO3 — CID 117169699

IUPAC2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
SMILESN#CCC1COC(Cc2ccc(O)cc2)O1
InChIInChI=1S/C12H13NO3/c13-6-5-11-8-15-12(16-11)7-9-1-3-10(14)4-2-9/h1-4,11-12,14H,5,7-8H2
InChIKeyMDRYCTCLLBTMCT-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.59
Rot. Bonds3

About 2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile

2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 117169699) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
PubChem CID117169699
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
SMILESN#CCC1COC(Cc2ccc(O)cc2)O1
InChIInChI=1S/C12H13NO3/c13-6-5-11-8-15-12(16-11)7-9-1-3-10(14)4-2-9/h1-4,11-12,14H,5,7-8H2
InChIKeyMDRYCTCLLBTMCT-UHFFFAOYSA-N
XLogP1.59
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
CID 117169694
2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile
CID 117170025
2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
CID 117169508
2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
CID 117169511
2-[2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117169666
2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-4-yl]ethanamine
CID 117169642
2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
CID 131858747
3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117169531
2-(2-benzyl-1,3-dioxolan-4-yl)ethanamine
CID 117169445
2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile
CID 82134116
2-(4-hydroxyphenyl)acetonitrile
CID 26548
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetonitrile
CID 117168690

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of 2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile (CID 117169699) is 2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile is N#CCC1COC(Cc2ccc(O)cc2)O1.
What is the InChIKey of 2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is MDRYCTCLLBTMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c13-6-5-11-8-15-12(16-11)7-9-1-3-10(14)4-2-9/h1-4,11-12,14H,5,7-8H2.
What are the key properties of 2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 219.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 117169699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).