bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde

C15H13ClO2 — CID 87224592

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde
SMILESCCOc1cccc(C=O)c1Cl.c1cc2cc-2c1
InChIInChI=1S/C9H9ClO2.C6H4/c1-2-12-8-5-3-4-7(6-11)9(8)10;1-2-5-4-6(5)3-1/h3-6H,2H2,1H3;1-4H
InChIKeyXQCKBJVSHFEQMA-UHFFFAOYSA-N
MW260.72 g/mol
LogP4.22
Rot. Bonds3

About bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde

bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde (PubChem CID 87224592) has the molecular formula C15H13ClO2 and a molecular weight of 260.72 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde
PubChem CID87224592
Molecular FormulaC15H13ClO2
Molecular Weight260.72 g/mol
Exact Mass260.06
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde
SMILESCCOc1cccc(C=O)c1Cl.c1cc2cc-2c1
InChIInChI=1S/C9H9ClO2.C6H4/c1-2-12-8-5-3-4-7(6-11)9(8)10;1-2-5-4-6(5)3-1/h3-6H,2H2,1H3;1-4H
InChIKeyXQCKBJVSHFEQMA-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-ethenyl-3-ethoxybenzene
CID 19358720
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
2-chloro-3-(2-methylprop-2-enoxy)benzaldehyde
CID 117300814
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
sodium 2-ethoxy-6-formylphenolate
CID 102504150
2-[(E)-3-chloroprop-2-enoxy]-3-ethoxybenzaldehyde
CID 43366499
2-chloro-3-ethoxy-5-fluorobenzaldehyde
CID 171005753
2-(2-chloroprop-2-enoxy)-3-ethoxybenzaldehyde
CID 43366496
4-(3-bromo-2-chlorophenyl)-2-ethoxybenzaldehyde
CID 156559624
3-ethoxy-2-(3-ethoxypropoxy)benzaldehyde
CID 65175736
(2-ethoxy-6-formylphenyl) 3-chloropropanoate
CID 87707275
3-ethoxy-2-(2-methylprop-2-enoxy)benzaldehyde
CID 43174565

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde (CID 87224592) is bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde is CCOc1cccc(C=O)c1Cl.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde?
The InChIKey is XQCKBJVSHFEQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2.C6H4/c1-2-12-8-5-3-4-7(6-11)9(8)10;1-2-5-4-6(5)3-1/h3-6H,2H2,1H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde?
bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde has a molecular weight of 260.72 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde is sourced from PubChem (CID 87224592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).