methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate

C7H7ClO2 — CID 59737380

IUPACmethyl 4-chlorocyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(Cl)C1
InChIInChI=1S/C7H7ClO2/c1-10-7(9)5-2-3-6(8)4-5/h2-3H,4H2,1H3
InChIKeyYBFFJFDXNLTOCS-UHFFFAOYSA-N
MW158.58 g/mol
LogP1.61
Rot. Bonds1

About methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate

methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate (PubChem CID 59737380) has the molecular formula C7H7ClO2 and a molecular weight of 158.58 g/mol. Its IUPAC name is methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-chlorocyclopenta-1,3-diene-1-carboxylate
PubChem CID59737380
Molecular FormulaC7H7ClO2
Molecular Weight158.58 g/mol
Exact Mass158.01
IUPAC Namemethyl 4-chlorocyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(Cl)C1
InChIInChI=1S/C7H7ClO2/c1-10-7(9)5-2-3-6(8)4-5/h2-3H,4H2,1H3
InChIKeyYBFFJFDXNLTOCS-UHFFFAOYSA-N
XLogP1.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.58
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate (CID 59737380) is methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(Cl)C1.
What is the InChIKey of methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate?
The InChIKey is YBFFJFDXNLTOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2/c1-10-7(9)5-2-3-6(8)4-5/h2-3H,4H2,1H3.
What are the key properties of methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate?
methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate has a molecular weight of 158.58 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 59737380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).