methyl benzo[a]heptalene-7-carboxylate

C18H14O2 — CID 639368

IUPACmethyl benzo[a]heptalene-7-carboxylate
SMILESCOC(=O)C1=CC=c2ccccc2=C2C=CC=CC=C12
InChIInChI=1S/C18H14O2/c1-20-18(19)17-12-11-13-7-5-6-8-14(13)15-9-3-2-4-10-16(15)17/h2-12H,1H3
InChIKeyBALTWVOQWWIZKE-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.78
Rot. Bonds1

About methyl benzo[a]heptalene-7-carboxylate

methyl benzo[a]heptalene-7-carboxylate (PubChem CID 639368) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl benzo[a]heptalene-7-carboxylate.

Molecular Properties

Compound Namemethyl benzo[a]heptalene-7-carboxylate
PubChem CID639368
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Namemethyl benzo[a]heptalene-7-carboxylate
SMILESCOC(=O)C1=CC=c2ccccc2=C2C=CC=CC=C12
InChIInChI=1S/C18H14O2/c1-20-18(19)17-12-11-13-7-5-6-8-14(13)15-9-3-2-4-10-16(15)17/h2-12H,1H3
InChIKeyBALTWVOQWWIZKE-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl benzo[a]heptalene-7-carboxylate?
The IUPAC name of methyl benzo[a]heptalene-7-carboxylate (CID 639368) is methyl benzo[a]heptalene-7-carboxylate.
What is the SMILES notation for methyl benzo[a]heptalene-7-carboxylate?
The canonical SMILES for methyl benzo[a]heptalene-7-carboxylate is COC(=O)C1=CC=c2ccccc2=C2C=CC=CC=C12.
What is the InChIKey of methyl benzo[a]heptalene-7-carboxylate?
The InChIKey is BALTWVOQWWIZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2/c1-20-18(19)17-12-11-13-7-5-6-8-14(13)15-9-3-2-4-10-16(15)17/h2-12H,1H3.
What are the key properties of methyl benzo[a]heptalene-7-carboxylate?
methyl benzo[a]heptalene-7-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzo[a]heptalene-7-carboxylate is sourced from PubChem (CID 639368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).