2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile

C14H15NO3 — CID 65498641

IUPAC2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2ccc3c(c2)OCC3O)CC1
InChIInChI=1S/C14H15NO3/c15-6-5-14(3-4-14)9-18-10-1-2-11-12(16)8-17-13(11)7-10/h1-2,7,12,16H,3-5,8-9H2
InChIKeyRDVOHUIRDVGACI-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.19
Rot. Bonds4

About 2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile

2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile (PubChem CID 65498641) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile
PubChem CID65498641
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2ccc3c(c2)OCC3O)CC1
InChIInChI=1S/C14H15NO3/c15-6-5-14(3-4-14)9-18-10-1-2-11-12(16)8-17-13(11)7-10/h1-2,7,12,16H,3-5,8-9H2
InChIKeyRDVOHUIRDVGACI-UHFFFAOYSA-N
XLogP2.19
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ehretioside B
CID 10425556
2,3-Dihydro-1-benzofuran-6-ol
CID 12236540
3,3-Dimethyl-2,3-dihydro-1-benzofuran-6-ol
CID 21485219
5-(5-Hydroxy-2-prop-2-enylphenoxy)pentanenitrile
CID 44297397
(3R,4R)-4-[4-(2-cyanoethoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 163005368
2-Benzofuranacetonitrile, 2,3-dihydro-4-methoxy-
CID 71758593
(2R,3R)-5-(hydroxymethyl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-ol
CID 10013206
(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-ol
CID 163092912
2-(d-Glucosyloxy)-4-hydroxybenzeneacetonitrile
CID 171716047
2-Fluoro-4-methoxy-6-(tetrahydro-furan-3-yloxy)-benzonitrile
CID 22335196
2-Fluoro-6-hydroxy-4-prop-2-enoxybenzonitrile
CID 23294850
6-(Difluoromethoxy)-2,3-dihydro-1-benzofuran-3-ol
CID 63097112

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile (CID 65498641) is 2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile is N#CCC1(COc2ccc3c(c2)OCC3O)CC1.
What is the InChIKey of 2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile?
The InChIKey is RDVOHUIRDVGACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c15-6-5-14(3-4-14)9-18-10-1-2-11-12(16)8-17-13(11)7-10/h1-2,7,12,16H,3-5,8-9H2.
What are the key properties of 2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile?
2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile has a molecular weight of 245.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65498641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).