ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate

C16H19N3O3 — CID 6112227

IUPACethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate
SMILESC=C1N=C(NNc2cccc(OC)c2)C(C)=C1C(=O)OCC
InChIInChI=1S/C16H19N3O3/c1-5-22-16(20)14-10(2)15(17-11(14)3)19-18-12-7-6-8-13(9-12)21-4/h6-9,18H,3,5H2,1-2,4H3,(H,17,19)
InChIKeyXZIMWNOTWYOBBP-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.42
Rot. Bonds5

About ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate

ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate (PubChem CID 6112227) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate
PubChem CID6112227
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate
SMILESC=C1N=C(NNc2cccc(OC)c2)C(C)=C1C(=O)OCC
InChIInChI=1S/C16H19N3O3/c1-5-22-16(20)14-10(2)15(17-11(14)3)19-18-12-7-6-8-13(9-12)21-4/h6-9,18H,3,5H2,1-2,4H3,(H,17,19)
InChIKeyXZIMWNOTWYOBBP-UHFFFAOYSA-N
XLogP2.42
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-(3-methoxyanilino)-3-methylpentanoate
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ethyl 2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60674331
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CID 109003882
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CID 90370606

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate (CID 6112227) is ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate is C=C1N=C(NNc2cccc(OC)c2)C(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate?
The InChIKey is XZIMWNOTWYOBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-5-22-16(20)14-10(2)15(17-11(14)3)19-18-12-7-6-8-13(9-12)21-4/h6-9,18H,3,5H2,1-2,4H3,(H,17,19).
What are the key properties of ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate?
ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-methoxyphenyl)hydrazinyl]-4-methyl-2-methylidenepyrrole-3-carboxylate is sourced from PubChem (CID 6112227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).