6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid

C12H18N2O3 — CID 79090556

IUPAC6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid
SMILESCc1ccc(C)n1NC(=O)CCCCC(=O)O
InChIInChI=1S/C12H18N2O3/c1-9-7-8-10(2)14(9)13-11(15)5-3-4-6-12(16)17/h7-8H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyNCZDMWQZJZXEKR-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.82
Rot. Bonds6

About 6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid

6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid (PubChem CID 79090556) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid
PubChem CID79090556
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid
SMILESCc1ccc(C)n1NC(=O)CCCCC(=O)O
InChIInChI=1S/C12H18N2O3/c1-9-7-8-10(2)14(9)13-11(15)5-3-4-6-12(16)17/h7-8H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyNCZDMWQZJZXEKR-UHFFFAOYSA-N
XLogP1.82
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-dimethylpyrrol-1-yl)amino]-3-methyl-5-oxopentanoic acid
CID 79089982
4-[(2,5-dimethylpyrrol-1-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 79090946
dodecanedioic acid;1,4-xylene
CID 66586315
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
pentanedioic acid;toluene
CID 159822689
1,1'-biphenyl;8-(hydroxyamino)-8-oxooctanoic acid
CID 87482835
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
CID 43529460
6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid
CID 43529433
6-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)amino]-6-oxohexanoic acid
CID 167859701
ethane;4-(methylamino)butanoic acid;toluene
CID 153336704

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid (CID 79090556) is 6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid is Cc1ccc(C)n1NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid?
The InChIKey is NCZDMWQZJZXEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-7-8-10(2)14(9)13-11(15)5-3-4-6-12(16)17/h7-8H,3-6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid?
6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethylpyrrol-1-yl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 79090556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).