1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride

C7H9ClN2O — CID 175565155

IUPAC1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride
SMILESC=CC(=O)c1cccn1N.Cl
InChIInChI=1S/C7H8N2O.ClH/c1-2-7(10)6-4-3-5-9(6)8;/h2-5H,1,8H2;1H
InChIKeySYHYFGUXULGCOI-UHFFFAOYSA-N
MW172.62 g/mol
LogP0.99
Rot. Bonds2

About 1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride

1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride (PubChem CID 175565155) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride
PubChem CID175565155
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride
SMILESC=CC(=O)c1cccn1N.Cl
InChIInChI=1S/C7H8N2O.ClH/c1-2-7(10)6-4-3-5-9(6)8;/h2-5H,1,8H2;1H
InChIKeySYHYFGUXULGCOI-UHFFFAOYSA-N
XLogP0.99
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethenylpyrrol-1-amine
CID 123344107
bis(1-ethenylpyrrol-2-yl)methanone
CID 174895102
(1-aminopyrrol-2-yl)-(4-methoxyphenyl)methanone
CID 19973184
methanamine;1-phenylprop-2-en-1-one
CID 91395058
1-amino-N-(1-phenylethyl)pyrrole-2-carboxamide
CID 90104072
1-methylpyrrole-2-carboxamide;hydrochloride
CID 21428931
2-[1-(2-aminoethyl)pyrrol-2-yl]-2-oxoacetaldehyde
CID 175292162
1-methylpyrrole-2-carboxylic acid;hydrochloride
CID 69426436
1-carbamoylpyrrole-2-carboxylic acid
CID 69235908
1-(4-amino-3-methylphenyl)prop-2-en-1-one
CID 116553934
prop-2-enoic acid;styrene
CID 160851252
1-(2,4-dihydroxy-5-prop-2-enoylphenyl)prop-2-en-1-one
CID 90141470

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride (CID 175565155) is 1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride is C=CC(=O)c1cccn1N.Cl.
What is the InChIKey of 1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride?
The InChIKey is SYHYFGUXULGCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.ClH/c1-2-7(10)6-4-3-5-9(6)8;/h2-5H,1,8H2;1H.
What are the key properties of 1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride?
1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride has a molecular weight of 172.62 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminopyrrol-2-yl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 175565155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).