ethyl formate;1H-pyrrol-3-amine;hydrochloride

C7H13ClN2O2 — CID 174584335

IUPACethyl formate;1H-pyrrol-3-amine;hydrochloride
SMILESCCOC=O.Cl.Nc1cc[nH]c1
InChIInChI=1S/C4H6N2.C3H6O2.ClH/c5-4-1-2-6-3-4;1-2-5-3-4;/h1-3,6H,5H2;3H,2H2,1H3;1H
InChIKeyOFPUUNYVTJSRCG-UHFFFAOYSA-N
MW192.65 g/mol
LogP1.20
Rot. Bonds2

About ethyl formate;1H-pyrrol-3-amine;hydrochloride

ethyl formate;1H-pyrrol-3-amine;hydrochloride (PubChem CID 174584335) has the molecular formula C7H13ClN2O2 and a molecular weight of 192.65 g/mol. Its IUPAC name is ethyl formate;1H-pyrrol-3-amine;hydrochloride.

Molecular Properties

Compound Nameethyl formate;1H-pyrrol-3-amine;hydrochloride
PubChem CID174584335
Molecular FormulaC7H13ClN2O2
Molecular Weight192.65 g/mol
Exact Mass192.07
IUPAC Nameethyl formate;1H-pyrrol-3-amine;hydrochloride
SMILESCCOC=O.Cl.Nc1cc[nH]c1
InChIInChI=1S/C4H6N2.C3H6O2.ClH/c5-4-1-2-6-3-4;1-2-5-3-4;/h1-3,6H,5H2;3H,2H2,1H3;1H
InChIKeyOFPUUNYVTJSRCG-UHFFFAOYSA-N
XLogP1.20
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl formate;2-methyl-2-(1H-pyrrol-3-yl)propan-1-amine
CID 174493464
ethyl formate;3-hydroxy-1H-pyridin-4-one
CID 174487569
ethyl formate;1H-indol-5-amine
CID 157059520
aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate
CID 174349265
lithium;ethyl formate;hydroxide
CID 174914217
1H-pyrrol-3-ylmethyl formate
CID 175341972
ethyl formate;2-fluoro-1H-pyrrole
CID 174734969
ethyl formate;trifluoroborane
CID 88614500
calcium;ethyl formate;dichloride
CID 174827324
ethyl formate;methanol
CID 87496134
ethyl formate;pyrrole-2,5-dione
CID 19066641
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate
CID 174645467

Frequently Asked Questions

What is the IUPAC name of ethyl formate;1H-pyrrol-3-amine;hydrochloride?
The IUPAC name of ethyl formate;1H-pyrrol-3-amine;hydrochloride (CID 174584335) is ethyl formate;1H-pyrrol-3-amine;hydrochloride.
What is the SMILES notation for ethyl formate;1H-pyrrol-3-amine;hydrochloride?
The canonical SMILES for ethyl formate;1H-pyrrol-3-amine;hydrochloride is CCOC=O.Cl.Nc1cc[nH]c1.
What is the InChIKey of ethyl formate;1H-pyrrol-3-amine;hydrochloride?
The InChIKey is OFPUUNYVTJSRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C3H6O2.ClH/c5-4-1-2-6-3-4;1-2-5-3-4;/h1-3,6H,5H2;3H,2H2,1H3;1H.
What are the key properties of ethyl formate;1H-pyrrol-3-amine;hydrochloride?
ethyl formate;1H-pyrrol-3-amine;hydrochloride has a molecular weight of 192.65 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;1H-pyrrol-3-amine;hydrochloride is sourced from PubChem (CID 174584335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).