4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile

C12H10ClNO3 — CID 10037817

IUPAC4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile
SMILESN#Cc1cc2c(OCC(O)CCl)cccc2o1
InChIInChI=1S/C12H10ClNO3/c13-5-8(15)7-16-11-2-1-3-12-10(11)4-9(6-14)17-12/h1-4,8,15H,5,7H2
InChIKeyDHCNJDXHXWTDOD-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.28
Rot. Bonds4

About 4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile

4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile (PubChem CID 10037817) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile
PubChem CID10037817
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile
SMILESN#Cc1cc2c(OCC(O)CCl)cccc2o1
InChIInChI=1S/C12H10ClNO3/c13-5-8(15)7-16-11-2-1-3-12-10(11)4-9(6-14)17-12/h1-4,8,15H,5,7H2
InChIKeyDHCNJDXHXWTDOD-UHFFFAOYSA-N
XLogP2.28
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(6,7-dimethoxynaphthalen-1-yl)oxypropan-2-ol
CID 154143132
2-(3-chloro-2-hydroxypropoxy)xanthen-9-one
CID 10638254
(2R)-1-chloro-3-(2-phenylphenoxy)propan-2-ol
CID 124571669
(2S)-1-chloro-3-(2,5-dimethylphenoxy)propan-2-ol
CID 101343601
4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile
CID 112560732
1-chloro-3-(5-chloro-2-methylphenoxy)propan-2-ol
CID 112560845
1-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;hydrochloride
CID 142653320
8-(3-chloro-2-hydroxypropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20540658
2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile
CID 110929665
CID 53249579
CID 53249579
sodium 4-[2-hydroxy-3-[4-oxo-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)chromen-5-yl]oxypropoxy]benzonitrile
CID 23675006
1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone
CID 21162592

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile?
The IUPAC name of 4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile (CID 10037817) is 4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile?
The canonical SMILES for 4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile is N#Cc1cc2c(OCC(O)CCl)cccc2o1.
What is the InChIKey of 4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile?
The InChIKey is DHCNJDXHXWTDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-5-8(15)7-16-11-2-1-3-12-10(11)4-9(6-14)17-12/h1-4,8,15H,5,7H2.
What are the key properties of 4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile?
4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile has a molecular weight of 251.67 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-hydroxypropoxy)-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 10037817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).