1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid

C9H11FN2O2 — CID 166783906

IUPAC1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid
SMILESNC/C(=C\F)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C9H11FN2O2/c10-3-7(4-11)5-12-2-1-8(6-12)9(13)14/h1-3,6H,4-5,11H2,(H,13,14)/b7-3+
InChIKeyXNOVLBHDVVYULH-XVNBXDOJSA-N
MW198.20 g/mol
LogP1.00
Rot. Bonds4

About 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid

1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid (PubChem CID 166783906) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid
PubChem CID166783906
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid
SMILESNC/C(=C\F)Cn1ccc(C(=O)O)c1
InChIInChI=1S/C9H11FN2O2/c10-3-7(4-11)5-12-2-1-8(6-12)9(13)14/h1-3,6H,4-5,11H2,(H,13,14)/b7-3+
InChIKeyXNOVLBHDVVYULH-XVNBXDOJSA-N
XLogP1.00
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid (CID 166783906) is 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid is NC/C(=C\F)Cn1ccc(C(=O)O)c1.
What is the InChIKey of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid?
The InChIKey is XNOVLBHDVVYULH-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H11FN2O2/c10-3-7(4-11)5-12-2-1-8(6-12)9(13)14/h1-3,6H,4-5,11H2,(H,13,14)/b7-3+.
What are the key properties of 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid?
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid has a molecular weight of 198.20 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 166783906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).