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

C14H14BrNO3 — CID 113312020

IUPAC1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(/C=C/c1ccccc1Br)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H14BrNO3/c15-11-4-2-1-3-10(11)5-6-12(17)16-9-14(7-8-14)13(18)19/h1-6H,7-9H2,(H,16,17)(H,18,19)/b6-5+
InChIKeyDPOPYMPKHFWENJ-AATRIKPKSA-N
MW324.17 g/mol
LogP2.44
Rot. Bonds5

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

1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 113312020) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID113312020
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(/C=C/c1ccccc1Br)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H14BrNO3/c15-11-4-2-1-3-10(11)5-6-12(17)16-9-14(7-8-14)13(18)19/h1-6H,7-9H2,(H,16,17)(H,18,19)/b6-5+
InChIKeyDPOPYMPKHFWENJ-AATRIKPKSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81362073
1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449820
2-[1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclobutyl]acetic acid
CID 81164049
(E)-3-(2-bromophenyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]prop-2-enamide
CID 114751640
1-[[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311917
1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311973
(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
CID 51108653
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
(E)-3-(2-bromophenyl)-N-[(4-hydroxycyclohexyl)methyl]prop-2-enamide
CID 106123126
1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242975
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321

Frequently Asked Questions

What is the IUPAC name of 1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 113312020) is 1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(/C=C/c1ccccc1Br)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DPOPYMPKHFWENJ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H14BrNO3/c15-11-4-2-1-3-10(11)5-6-12(17)16-9-14(7-8-14)13(18)19/h1-6H,7-9H2,(H,16,17)(H,18,19)/b6-5+.
What are the key properties of 1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 324.17 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113312020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).