ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate

C12H13ClO3 — CID 163914269

IUPACethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=CC2=C(CC(Cl)C=C2)OC1
InChIInChI=1S/C12H13ClO3/c1-2-15-12(14)9-5-8-3-4-10(13)6-11(8)16-7-9/h3-5,10H,2,6-7H2,1H3
InChIKeyQUWGACJVOMCDSH-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.33
Rot. Bonds2

About ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate

ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate (PubChem CID 163914269) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate
PubChem CID163914269
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=CC2=C(CC(Cl)C=C2)OC1
InChIInChI=1S/C12H13ClO3/c1-2-15-12(14)9-5-8-3-4-10(13)6-11(8)16-7-9/h3-5,10H,2,6-7H2,1H3
InChIKeyQUWGACJVOMCDSH-UHFFFAOYSA-N
XLogP2.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate (CID 163914269) is ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate is CCOC(=O)C1=CC2=C(CC(Cl)C=C2)OC1.
What is the InChIKey of ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate?
The InChIKey is QUWGACJVOMCDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-15-12(14)9-5-8-3-4-10(13)6-11(8)16-7-9/h3-5,10H,2,6-7H2,1H3.
What are the key properties of ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate?
ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate has a molecular weight of 240.69 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-7,8-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 163914269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).