methyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride

C6H9ClN2O2 — CID 155821617

IUPACmethyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1[nH]ccc1N.Cl
InChIInChI=1S/C6H8N2O2.ClH/c1-10-6(9)5-4(7)2-3-8-5;/h2-3,8H,7H2,1H3;1H
InChIKeyDKRLXARYATYPRT-UHFFFAOYSA-N
MW176.60 g/mol
LogP0.81
Rot. Bonds1

About methyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride

methyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride (PubChem CID 155821617) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is methyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride
PubChem CID155821617
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Namemethyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1[nH]ccc1N.Cl
InChIInChI=1S/C6H8N2O2.ClH/c1-10-6(9)5-4(7)2-3-8-5;/h2-3,8H,7H2,1H3;1H
InChIKeyDKRLXARYATYPRT-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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Related Compounds

Pyrrole-2-Carboxylate
CID 3330246
Ethyl 4-Nitropyrrole-2-carboxylate
CID 242169
Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Methyl 4-nitro-1h-pyrrole-2-carboxylate
CID 261887
Methyl pyrrole-2-carboxylate
CID 136930
Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
methyl 4-fluoro-1H-pyrrole-2-carboxylate
CID 45089983
Methyl 4-methylpyrrole-2-carboxylate
CID 205982
Ethyl 3-aminopyridine-2-carboxylate
CID 565054
Ethyl 3-ethyl-1H-pyrrole-2-carboxylate
CID 597427
Ethyl 4-methyl-1H-pyrrole-2-carboxylate
CID 643361
methyl 4-iodo-1H-pyrrole-2-carboxylate
CID 11673249

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of methyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride (CID 155821617) is methyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride is COC(=O)c1[nH]ccc1N.Cl.
What is the InChIKey of methyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride?
The InChIKey is DKRLXARYATYPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.ClH/c1-10-6(9)5-4(7)2-3-8-5;/h2-3,8H,7H2,1H3;1H.
What are the key properties of methyl 3-amino-1H-pyrrole-2-carboxylate;hydrochloride?
methyl 3-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 3-amino-1H-pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 155821617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).