methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate

C17H14N2O2 — CID 12984625

IUPACmethyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[nH]2)cc1
InChIInChI=1S/C17H14N2O2/c1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15/h2-11,18H,1H3/b16-15-
InChIKeyPCTFXSORAZZBPL-NXVVXOECSA-N
MW278.31 g/mol
LogP3.20
Rot. Bonds3

About methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate

methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate (PubChem CID 12984625) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate
PubChem CID12984625
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Namemethyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[nH]2)cc1
InChIInChI=1S/C17H14N2O2/c1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15/h2-11,18H,1H3/b16-15-
InChIKeyPCTFXSORAZZBPL-NXVVXOECSA-N
XLogP3.20
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate (CID 12984625) is methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate is COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc[nH]2)cc1.
What is the InChIKey of methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate?
The InChIKey is PCTFXSORAZZBPL-NXVVXOECSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-17(20)13-8-6-12(7-9-13)16(14-4-2-10-18-14)15-5-3-11-19-15/h2-11,18H,1H3/b16-15-.
What are the key properties of methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate?
methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate has a molecular weight of 278.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]benzoate is sourced from PubChem (CID 12984625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).