5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid

C14H11BrN2O3 — CID 106792207

IUPAC5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCOc1cc(Cn2cc(C(=O)O)cc2Br)ccc1C#N
InChIInChI=1S/C14H11BrN2O3/c1-20-12-4-9(2-3-10(12)6-16)7-17-8-11(14(18)19)5-13(17)15/h2-5,8H,7H2,1H3,(H,18,19)
InChIKeyUGCJILVNFLJFAL-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.88
Rot. Bonds4

About 5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid

5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 106792207) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID106792207
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCOc1cc(Cn2cc(C(=O)O)cc2Br)ccc1C#N
InChIInChI=1S/C14H11BrN2O3/c1-20-12-4-9(2-3-10(12)6-16)7-17-8-11(14(18)19)5-13(17)15/h2-5,8H,7H2,1H3,(H,18,19)
InChIKeyUGCJILVNFLJFAL-UHFFFAOYSA-N
XLogP2.88
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 106792177
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 79114822
methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 106787924
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793156
2-methoxy-4-[(2-propylimidazol-1-yl)methyl]benzonitrile
CID 106788433
1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 28516966
2-[(4-cyano-3-methoxyphenyl)methylamino]-2-methylpropanoic acid
CID 106792554
2-methoxy-4-[(5-methylindol-1-yl)methyl]benzonitrile
CID 106794334
4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid
CID 106792559
2-[1-[(4-cyano-3-methoxyphenyl)methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 106792610

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid (CID 106792207) is 5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid is COc1cc(Cn2cc(C(=O)O)cc2Br)ccc1C#N.
What is the InChIKey of 5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is UGCJILVNFLJFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c1-20-12-4-9(2-3-10(12)6-16)7-17-8-11(14(18)19)5-13(17)15/h2-5,8H,7H2,1H3,(H,18,19).
What are the key properties of 5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid?
5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 335.16 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 106792207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).