ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate

C9H10BrNO2 — CID 131735828

IUPACethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Br)c[nH]1
InChIInChI=1S/C9H10BrNO2/c1-2-13-9(12)4-3-8-5-7(10)6-11-8/h3-6,11H,2H2,1H3/b4-3+
InChIKeyZJGLEWIBZULZLI-ONEGZZNKSA-N
MW244.09 g/mol
LogP2.35
Rot. Bonds3

About ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate

ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate (PubChem CID 131735828) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
PubChem CID131735828
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Nameethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Br)c[nH]1
InChIInChI=1S/C9H10BrNO2/c1-2-13-9(12)4-3-8-5-7(10)6-11-8/h3-6,11H,2H2,1H3/b4-3+
InChIKeyZJGLEWIBZULZLI-ONEGZZNKSA-N
XLogP2.35
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate
CID 59523479
(E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoic acid
CID 58966993
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
CID 169480175
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
CID 145445804
ethyl 3-(5-amino-6-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169480123
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
CID 87755101
CID 87755101

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate (CID 131735828) is ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc(Br)c[nH]1.
What is the InChIKey of ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate?
The InChIKey is ZJGLEWIBZULZLI-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-2-13-9(12)4-3-8-5-7(10)6-11-8/h3-6,11H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate?
ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate has a molecular weight of 244.09 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 131735828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).