2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile

C14H13NO3 — CID 65498624

IUPAC2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2ccc3c(c2)OCC3=O)CC1
InChIInChI=1S/C14H13NO3/c15-6-5-14(3-4-14)9-18-10-1-2-11-12(16)8-17-13(11)7-10/h1-2,7H,3-5,8-9H2
InChIKeyGSHOVDCTECEHSA-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.33
Rot. Bonds4

About 2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile

2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile (PubChem CID 65498624) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile
PubChem CID65498624
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2ccc3c(c2)OCC3=O)CC1
InChIInChI=1S/C14H13NO3/c15-6-5-14(3-4-14)9-18-10-1-2-11-12(16)8-17-13(11)7-10/h1-2,7H,3-5,8-9H2
InChIKeyGSHOVDCTECEHSA-UHFFFAOYSA-N
XLogP2.33
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Hydroxy-3-coumaranone
CID 235717
2-benzylidene-4,6-dimethoxy-1-benzofuran-3(2H)-one
CID 642387
4,6-Dimethoxycoumaranone
CID 606619
4-(6-Methoxy-1-benzofuran-2-carbonyl)benzonitrile
CID 11637672
4H-1-Benzopyran-2-carbonitrile, 7-methoxy-4-oxo-
CID 214638
6-Hydroxy-7-methyl-2,3-dihydro-1-benzofuran-3-one
CID 291675
6-Methoxy-2,3-dihydro-1-benzofuran-3-one
CID 585368
C7-substituted chromone derivative, 3l
CID 70702071
C7-substituted chromone derivative, 3m
CID 70702072
(Z)-6-methoxy-2-(2-methylbenzylidene)benzofuran-3(2H)-one
CID 940903
(Z)-2-(furan-2-ylmethylene)-6-methoxybenzofuran-3(2H)-one
CID 2007579
(2Z)-6-prop-2-enoxy-2-[[4-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
CID 10450301

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile (CID 65498624) is 2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile is N#CCC1(COc2ccc3c(c2)OCC3=O)CC1.
What is the InChIKey of 2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile?
The InChIKey is GSHOVDCTECEHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c15-6-5-14(3-4-14)9-18-10-1-2-11-12(16)8-17-13(11)7-10/h1-2,7H,3-5,8-9H2.
What are the key properties of 2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile?
2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile has a molecular weight of 243.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-oxo-1-benzofuran-6-yl)oxymethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65498624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).