1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid

C12H12BrNO4 — CID 113311917

IUPAC1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(Br)o1)NCC1(C(=O)O)CC1
InChIInChI=1S/C12H12BrNO4/c13-9-3-1-8(18-9)2-4-10(15)14-7-12(5-6-12)11(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)/b4-2+
InChIKeyHOPNYYHTUKBKHY-DUXPYHPUSA-N
MW314.13 g/mol
LogP2.04
Rot. Bonds5

About 1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 113311917) has the molecular formula C12H12BrNO4 and a molecular weight of 314.13 g/mol. Its IUPAC name is 1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID113311917
Molecular FormulaC12H12BrNO4
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(Br)o1)NCC1(C(=O)O)CC1
InChIInChI=1S/C12H12BrNO4/c13-9-3-1-8(18-9)2-4-10(15)14-7-12(5-6-12)11(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)/b4-2+
InChIKeyHOPNYYHTUKBKHY-DUXPYHPUSA-N
XLogP2.04
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115435589
1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312020
2-[[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387469
1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311973
1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361990
N-[(3-acetamidophenyl)methyl]-3-(5-bromofuran-2-yl)prop-2-enamide
CID 47093706
1-[[(5-bromofuran-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113309573
(E)-3-(5-bromofuran-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2319380
(E)-3-(5-bromofuran-2-yl)-N-[2-(4-chlorophenyl)ethyl]prop-2-enamide
CID 26711709
(E)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 115362561
3-(5-bromofuran-2-yl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79031574
1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449820

Frequently Asked Questions

What is the IUPAC name of 1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 113311917) is 1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(/C=C/c1ccc(Br)o1)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HOPNYYHTUKBKHY-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H12BrNO4/c13-9-3-1-8(18-9)2-4-10(15)14-7-12(5-6-12)11(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)/b4-2+.
What are the key properties of 1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 314.13 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113311917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).