ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate

C14H16BrNO2 — CID 135076180

IUPACethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCCN1c1ccccc1Br
InChIInChI=1S/C14H16BrNO2/c1-2-18-14(17)10-11-6-5-9-16(11)13-8-4-3-7-12(13)15/h3-4,7-8,10H,2,5-6,9H2,1H3/b11-10+
InChIKeyQKSIJJHTYDYWNQ-ZHACJKMWSA-N
MW310.19 g/mol
LogP3.50
Rot. Bonds3

About ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate

ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate (PubChem CID 135076180) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate
PubChem CID135076180
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nameethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCCN1c1ccccc1Br
InChIInChI=1S/C14H16BrNO2/c1-2-18-14(17)10-11-6-5-9-16(11)13-8-4-3-7-12(13)15/h3-4,7-8,10H,2,5-6,9H2,1H3/b11-10+
InChIKeyQKSIJJHTYDYWNQ-ZHACJKMWSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate
CID 135076181
ethyl (2E)-2-[1-(4-chlorophenyl)pyrrolidin-2-ylidene]acetate
CID 11065361
ethyl (2E)-2-[(3aS,6aR)-5-(2-bromophenyl)-2,2-dimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-ylidene]acetate;methoxymethane
CID 139231254
ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
CID 10378598
ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate
CID 101172276
ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate
CID 11389929
ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate
CID 125464204
ethyl 2-(1-benzylazepan-3-ylidene)acetate
CID 86619134
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 51935377
ethyl (2S)-2-(2-bromophenyl)-2-piperidin-1-ylacetate
CID 97355525

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate (CID 135076180) is ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate is CCOC(=O)/C=C1\CCCN1c1ccccc1Br.
What is the InChIKey of ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate?
The InChIKey is QKSIJJHTYDYWNQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-2-18-14(17)10-11-6-5-9-16(11)13-8-4-3-7-12(13)15/h3-4,7-8,10H,2,5-6,9H2,1H3/b11-10+.
What are the key properties of ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate?
ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate has a molecular weight of 310.19 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate is sourced from PubChem (CID 135076180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).