methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate

C9H11ClN2O2 — CID 165471790

IUPACmethyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate
SMILESC=C(Cl)Cn1cc(N)cc1C(=O)OC
InChIInChI=1S/C9H11ClN2O2/c1-6(10)4-12-5-7(11)3-8(12)9(13)14-2/h3,5H,1,4,11H2,2H3
InChIKeyBKDFBEUSVZEFEN-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.61
Rot. Bonds3

About methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate

methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate (PubChem CID 165471790) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate
PubChem CID165471790
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Namemethyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate
SMILESC=C(Cl)Cn1cc(N)cc1C(=O)OC
InChIInChI=1S/C9H11ClN2O2/c1-6(10)4-12-5-7(11)3-8(12)9(13)14-2/h3,5H,1,4,11H2,2H3
InChIKeyBKDFBEUSVZEFEN-UHFFFAOYSA-N
XLogP1.61
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate
CID 61294227
methyl 4-amino-1-[(4-tert-butylphenyl)methyl]pyrrole-2-carboxylate
CID 61292758
methyl 4-amino-1-(2-propan-2-yloxyethyl)pyrrole-2-carboxylate
CID 61484775
methyl 4-amino-1-[3-(cyclopropylamino)-3-oxopropyl]pyrrole-2-carboxylate
CID 62625958
methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate
CID 54956397
methyl 4-amino-1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 82866397
methyl 4-amino-1-(oxolan-2-ylmethyl)pyrrole-2-carboxylate
CID 61293123
methyl 1-(2-amino-2-oxoethyl)-4-bromopyrrole-2-carboxylate
CID 162514147
methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 64799579
methyl 4-amino-1-[(3-cyano-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 65340215
methyl 4-amino-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 106787924
methyl 4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carboxylate
CID 58357323

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate (CID 165471790) is methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate is C=C(Cl)Cn1cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate?
The InChIKey is BKDFBEUSVZEFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-6(10)4-12-5-7(11)3-8(12)9(13)14-2/h3,5H,1,4,11H2,2H3.
What are the key properties of methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate?
methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate has a molecular weight of 214.65 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(2-chloroprop-2-enyl)pyrrole-2-carboxylate is sourced from PubChem (CID 165471790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).