2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid

C9H12N2O2 — CID 117042576

IUPAC2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid
SMILESCN(c1cc[nH]c1)C1CC1C(=O)O
InChIInChI=1S/C9H12N2O2/c1-11(6-2-3-10-5-6)8-4-7(8)9(12)13/h2-3,5,7-8,10H,4H2,1H3,(H,12,13)
InChIKeyJFLHSMAOENXBGG-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.92
Rot. Bonds3

About 2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid

2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid (PubChem CID 117042576) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid
PubChem CID117042576
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid
SMILESCN(c1cc[nH]c1)C1CC1C(=O)O
InChIInChI=1S/C9H12N2O2/c1-11(6-2-3-10-5-6)8-4-7(8)9(12)13/h2-3,5,7-8,10H,4H2,1H3,(H,12,13)
InChIKeyJFLHSMAOENXBGG-UHFFFAOYSA-N
XLogP0.92
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid (CID 117042576) is 2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid is CN(c1cc[nH]c1)C1CC1C(=O)O.
What is the InChIKey of 2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid?
The InChIKey is JFLHSMAOENXBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-11(6-2-3-10-5-6)8-4-7(8)9(12)13/h2-3,5,7-8,10H,4H2,1H3,(H,12,13).
What are the key properties of 2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid?
2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117042576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).