7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde

C9H9ClO2 — CID 173184299

IUPAC7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde
SMILESO=CC1COC2C(Cl)=CC=CC12
InChIInChI=1S/C9H9ClO2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-4,6-7,9H,5H2
InChIKeyDGBRHIMFVVLCJY-UHFFFAOYSA-N
MW184.62 g/mol
LogP1.51
Rot. Bonds1

About 7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde

7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde (PubChem CID 173184299) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is 7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde
PubChem CID173184299
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde
SMILESO=CC1COC2C(Cl)=CC=CC12
InChIInChI=1S/C9H9ClO2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-4,6-7,9H,5H2
InChIKeyDGBRHIMFVVLCJY-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde?
The IUPAC name of 7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde (CID 173184299) is 7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde is O=CC1COC2C(Cl)=CC=CC12.
What is the InChIKey of 7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde?
The InChIKey is DGBRHIMFVVLCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-4,6-7,9H,5H2.
What are the key properties of 7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde?
7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde has a molecular weight of 184.62 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,3,3a,7a-tetrahydro-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 173184299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).