methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride

C6H9ClN2O2 — CID 43810572

IUPACmethyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(N)c[nH]1.Cl
InChIInChI=1S/C6H8N2O2.ClH/c1-10-6(9)5-2-4(7)3-8-5;/h2-3,8H,7H2,1H3;1H
InChIKeyQFKGVNUYRDBGLG-UHFFFAOYSA-N
MW176.60 g/mol
LogP0.81
Rot. Bonds1

About methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride

methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride (PubChem CID 43810572) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride
PubChem CID43810572
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Namemethyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(N)c[nH]1.Cl
InChIInChI=1S/C6H8N2O2.ClH/c1-10-6(9)5-2-4(7)3-8-5;/h2-3,8H,7H2,1H3;1H
InChIKeyQFKGVNUYRDBGLG-UHFFFAOYSA-N
XLogP0.81
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride (CID 43810572) is methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride is COC(=O)c1cc(N)c[nH]1.Cl.
What is the InChIKey of methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride?
The InChIKey is QFKGVNUYRDBGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.ClH/c1-10-6(9)5-2-4(7)3-8-5;/h2-3,8H,7H2,1H3;1H.
What are the key properties of methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride?
methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride has a molecular weight of 176.60 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1H-pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 43810572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).