4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C16H14BrNO3 — CID 9187926

IUPAC4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H14BrNO3/c1-9-14(10(2)18-15(9)16(20)21)13(19)8-7-11-5-3-4-6-12(11)17/h3-8,18H,1-2H3,(H,20,21)/b8-7+
InChIKeyCTMDWMMRJOEWDE-BQYQJAHWSA-N
MW348.20 g/mol
LogP3.99
Rot. Bonds4

About 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 9187926) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID9187926
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H14BrNO3/c1-9-14(10(2)18-15(9)16(20)21)13(19)8-7-11-5-3-4-6-12(11)17/h3-8,18H,1-2H3,(H,20,21)/b8-7+
InChIKeyCTMDWMMRJOEWDE-BQYQJAHWSA-N
XLogP3.99
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.99
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

3,5-dimethyl-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187823
4-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187876
3,5-dimethyl-4-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187845
3,5-dimethyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrrole-2-carboxylic acid
CID 9187821
ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16558659
4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187827
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6218133
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9187759
4-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187938
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 9187926) is 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1C(=O)/C=C/c1ccccc1Br.
What is the InChIKey of 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is CTMDWMMRJOEWDE-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-9-14(10(2)18-15(9)16(20)21)13(19)8-7-11-5-3-4-6-12(11)17/h3-8,18H,1-2H3,(H,20,21)/b8-7+.
What are the key properties of 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 348.20 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 9187926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).