ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate

C16H16N2O2 — CID 5007835

IUPACethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate
SMILESCCOC(=O)c1cc(CC)n2ncc3ccccc3c12
InChIInChI=1S/C16H16N2O2/c1-3-12-9-14(16(19)20-4-2)15-13-8-6-5-7-11(13)10-17-18(12)15/h5-10H,3-4H2,1-2H3
InChIKeyIPFOHQBBHXZQJP-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.23
Rot. Bonds3

About ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate

ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate (PubChem CID 5007835) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate
PubChem CID5007835
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Nameethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate
SMILESCCOC(=O)c1cc(CC)n2ncc3ccccc3c12
InChIInChI=1S/C16H16N2O2/c1-3-12-9-14(16(19)20-4-2)15-13-8-6-5-7-11(13)10-17-18(12)15/h5-10H,3-4H2,1-2H3
InChIKeyIPFOHQBBHXZQJP-UHFFFAOYSA-N
XLogP3.23
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate?
The IUPAC name of ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate (CID 5007835) is ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate.
What is the SMILES notation for ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate?
The canonical SMILES for ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate is CCOC(=O)c1cc(CC)n2ncc3ccccc3c12.
What is the InChIKey of ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate?
The InChIKey is IPFOHQBBHXZQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-3-12-9-14(16(19)20-4-2)15-13-8-6-5-7-11(13)10-17-18(12)15/h5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate?
ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylpyrrolo[2,1-a]phthalazine-1-carboxylate is sourced from PubChem (CID 5007835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).