ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate

C11H13NO3 — CID 11148447

IUPACethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C=O)cn1C
InChIInChI=1S/C11H13NO3/c1-3-15-11(14)5-4-10-6-9(8-13)7-12(10)2/h4-8H,3H2,1-2H3/b5-4+
InChIKeyNMRLATUVLJJHNP-SNAWJCMRSA-N
MW207.23 g/mol
LogP1.41
Rot. Bonds4

About ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate

ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate (PubChem CID 11148447) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate
PubChem CID11148447
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C=O)cn1C
InChIInChI=1S/C11H13NO3/c1-3-15-11(14)5-4-10-6-9(8-13)7-12(10)2/h4-8H,3H2,1-2H3/b5-4+
InChIKeyNMRLATUVLJJHNP-SNAWJCMRSA-N
XLogP1.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(5-formyl-1-methylpyrrol-2-yl)prop-2-enoate
CID 122163598
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017
ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate
CID 132580475
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 77230263
ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate
CID 83764574
ethyl (E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
CID 10775274
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate
CID 169480260
ethyl 3-(1-methyltriazol-4-yl)prop-2-enoate
CID 123774652

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate (CID 11148447) is ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc(C=O)cn1C.
What is the InChIKey of ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate?
The InChIKey is NMRLATUVLJJHNP-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-15-11(14)5-4-10-6-9(8-13)7-12(10)2/h4-8H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate?
ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate has a molecular weight of 207.23 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-formyl-1-methylpyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 11148447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).