methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate

C13H16N2O2 — CID 144940139

IUPACmethyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate
SMILESC=C/C=C\C(=C)Cc1c[nH]c(C(=O)OC)c1N
InChIInChI=1S/C13H16N2O2/c1-4-5-6-9(2)7-10-8-15-12(11(10)14)13(16)17-3/h4-6,8,15H,1-2,7,14H2,3H3/b6-5-
InChIKeyCICZUVQDGXGZMF-WAYWQWQTSA-N
MW232.28 g/mol
LogP2.22
Rot. Bonds5

About methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate

methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate (PubChem CID 144940139) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate
PubChem CID144940139
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate
SMILESC=C/C=C\C(=C)Cc1c[nH]c(C(=O)OC)c1N
InChIInChI=1S/C13H16N2O2/c1-4-5-6-9(2)7-10-8-15-12(11(10)14)13(16)17-3/h4-6,8,15H,1-2,7,14H2,3H3/b6-5-
InChIKeyCICZUVQDGXGZMF-WAYWQWQTSA-N
XLogP2.22
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate (CID 144940139) is methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate is C=C/C=C\C(=C)Cc1c[nH]c(C(=O)OC)c1N.
What is the InChIKey of methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate?
The InChIKey is CICZUVQDGXGZMF-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-5-6-9(2)7-10-8-15-12(11(10)14)13(16)17-3/h4-6,8,15H,1-2,7,14H2,3H3/b6-5-.
What are the key properties of methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate?
methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(3Z)-2-methylidenehexa-3,5-dienyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 144940139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).