3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate

C14H12NO3- — CID 7324929

IUPAC3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1cc(C=O)c(C)n1-c1cccc(C(=O)[O-])c1
InChIInChI=1S/C14H13NO3/c1-9-6-12(8-16)10(2)15(9)13-5-3-4-11(7-13)14(17)18/h3-8H,1-2H3,(H,17,18)/p-1
InChIKeyNSUJXPAWDKAXDQ-UHFFFAOYSA-M
MW242.25 g/mol
LogP1.27
Rot. Bonds3

About 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate

3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7324929) has the molecular formula C14H12NO3- and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7324929
Molecular FormulaC14H12NO3-
Molecular Weight242.25 g/mol
Exact Mass242.08
IUPAC Name3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1cc(C=O)c(C)n1-c1cccc(C(=O)[O-])c1
InChIInChI=1S/C14H13NO3/c1-9-6-12(8-16)10(2)15(9)13-5-3-4-11(7-13)14(17)18/h3-8H,1-2H3,(H,17,18)/p-1
InChIKeyNSUJXPAWDKAXDQ-UHFFFAOYSA-M
XLogP1.27
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide
CID 22163927
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid
CID 1494210
3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 6979232
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 880088
1-(2,6-difluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 28974630
2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbaldehyde;methanamine
CID 145362966
1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 974661
1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 1121681
(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
CID 92534719
1-(6-bromonaphthalen-2-yl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 81259364
2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 2318101
5-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2278798

Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate (CID 7324929) is 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate is Cc1cc(C=O)c(C)n1-c1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is NSUJXPAWDKAXDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13NO3/c1-9-6-12(8-16)10(2)15(9)13-5-3-4-11(7-13)14(17)18/h3-8H,1-2H3,(H,17,18)/p-1.
What are the key properties of 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate?
3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 242.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7324929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).