[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid

C17H15NO7 — CID 141156033

IUPAC[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid
SMILESCc1ccc(C(=O)c2ccc(C(C(=O)O)(C(=O)O)C(=O)O)n2C)cc1
InChIInChI=1S/C17H15NO7/c1-9-3-5-10(6-4-9)13(19)11-7-8-12(18(11)2)17(14(20)21,15(22)23)16(24)25/h3-8H,1-2H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyOVMLDBZRIOQQFB-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.06
Rot. Bonds6

About [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid

[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid (PubChem CID 141156033) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid.

Molecular Properties

Compound Name[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid
PubChem CID141156033
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Name[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid
SMILESCc1ccc(C(=O)c2ccc(C(C(=O)O)(C(=O)O)C(=O)O)n2C)cc1
InChIInChI=1S/C17H15NO7/c1-9-3-5-10(6-4-9)13(19)11-7-8-12(18(11)2)17(14(20)21,15(22)23)16(24)25/h3-8H,1-2H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyOVMLDBZRIOQQFB-UHFFFAOYSA-N
XLogP1.06
TPSA133.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 23665411
amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
CID 171511988
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
1-(5-benzoyl-1-methylpyrrol-2-yl)-1-phenylethanesulfonamide
CID 67611226
3-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]-1-phenylpropane-1-sulfonamide
CID 67611803
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
2-[3-chloro-1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 21411833
2-[2-(4-methylbenzoyl)pyrrol-1-yl]propanoic acid
CID 69276476

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid?
The IUPAC name of [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid (CID 141156033) is [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid.
What is the SMILES notation for [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid?
The canonical SMILES for [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid is Cc1ccc(C(=O)c2ccc(C(C(=O)O)(C(=O)O)C(=O)O)n2C)cc1.
What is the InChIKey of [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid?
The InChIKey is OVMLDBZRIOQQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7/c1-9-3-5-10(6-4-9)13(19)11-7-8-12(18(11)2)17(14(20)21,15(22)23)16(24)25/h3-8H,1-2H3,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid?
[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid has a molecular weight of 345.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]methanetricarboxylic acid is sourced from PubChem (CID 141156033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).